Ambrein
PubChem CID: 12305858
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| Compound Synonyms | AMBREIN, 473-03-0, 1N9JB373FJ, Ambra-13,18(28)-dien-8-ol, (E)-, AMBREIN [MI], EINECS 207-460-3, (+)-AMBREIN, BRN 3655411, UNII-1N9JB373FJ, (E)-Ambra-13,18(28)-dien-8-ol, DTXSID00883390, Ambra-13,18(28)-dien-8-ol,, 2-Naphthalenol, 1-[(3E)-6-[(1S)-2,2-dimethyl-6-methylenecyclohexyl]-4-methyl-3-hexenyl]decahydro-2,5,5,8a-tetramethyl-, (1R,2R,4aS,8aS)-, AMBRA-13,18(28)-DIEN-8-OL, 1-(6-(2,2-Dimethyl-6-methylenecyclohexyl)-4-methylhex-3-enyl)decahydro-2,5,5,8a-tetramethyl-2-naphthol, (1R,2R,4aS,8aS)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol, 2-Naphthalenol, 1-((3E)-6-((1S)-2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexenyl)decahydro-2,5,5,8a-tetramethyl-, (1R,2R,4aS,8aS)-, (1R,2R,4AS,8AS)-1-((3E)-6-((1S)-2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)-4-METHYL-3-HEXENYL)DECAHYDRO-2,5,5,8A-TETRAMETHYL-2-NAPHTHALENOL, 1-(6-(2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexenyl)decahydro-2,5,5,8a-tetramethyl-2-naphthalenol, 2-NAPHTHALENOL, 1-(6-(2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)-4-METHYL-3-HEXENYL)DECAHYDRO-2,5,5,8A-TETRAMETHYL-, (1R-(1.ALPHA.(E(S*)),2.BETA.,4A.BETA.,8A.ALPHA.))-, 2-Naphthalenol, 1-(6-(2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexenyl)decahydro-2,5,5,8a-tetramethyl-, (1theta-(1alpha(E(S)),2beta,4abeta,8aalpha))-, 2-Naphthalenol, decahydro-1-(6-(2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexenyl)-2,5,5,8a-tetramethyl-, (1R-(1-alpha(E(S*)),2-beta,4a-beta,8a-alpha))-, CHEBI:78306, (1R,2R,4aS,8aS)-1-((E)-6-((1S)-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol, (1R,2R,4aS,8aS)-1-[(3E)-6-[(1S)-2,2-Dimethyl-6-methylenecyclohexyl]-4-methyl-3-hexenyl]decahydro-2,5,5,8a-tetramethyl-2-naphthalenol, CHEMBL376021, SCHEMBL1568128, BIADSXOKHZFLSN-RMCJHQKMSA-N, DTXCID001022924, Ambra-13,18(28)-dien-8-ol, (7CI), Ambra-13,18(28)-dien-8-ol, (E)-(8CI), 2-Naphthalenol, 1-((3E)-6-((1S)-2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexen-1-yl)decahydro-2,5,5,8a-tetramethyl-, (1R,2R,4aS,8aS)-, 2-NAPHTHALENOL, 1-(6-(2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)-4-METHYL-3-HEXENYL)DECAHYDRO-2,5,5,8A-TETRAMETHYL-, (1R-(1ALPHA(E(S*)),2BETA,4ABETA,8AALPHA))- |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,2R,4aS,8aS)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.6 |
| Molecular Formula | C30H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIADSXOKHZFLSN-RMCJHQKMSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -7.063 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.847 |
| Compound Name | Ambrein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.162819 |
| Inchi | InChI=1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3/b22-12+/t24-,25+,26-,29+,30-/m1/s1 |
| Smiles | C/C(=C\CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)/CC[C@@H]3C(=C)CCCC3(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nekemias Grossedentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all