(1R,3aR,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-3a,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

PubChem CID: 44576239

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL483846
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2.0
Heavy Atom Count	32.0
Isotope Atom Count	0.0
Molecular Complexity	790.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	11.0
Iupac Name	(1R,3aR,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-3a,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
Nih Violation	False
Prediction Hob	1.0
Xlogp	9.2
Is Pains	False
Molecular Formula	C30H50O2
Prediction Swissadme	0.0
Inchi Key	RFCPTXGFYWKJJB-PAVXNAHZSA-N
Fcsp3	0.9333333333333332
Rotatable Bond Count	2.0
Compound Name	(1R,3aR,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-3a,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
Prediction Hob Swissadme	0.0
Exact Mass	442.381
Formal Charge	0.0
Brenk Violation	True
Monoisotopic Mass	442.381
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	442.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	11.0
Total Bond Stereocenter Count	0.0
Esol	-8.248913600000002
Inchi	InChI=1S/C30H50O2/c1-19(2)20-10-13-26(3)16-17-29(6)21(25(20)26)8-9-23-27(4)14-12-24(32)28(5,18-31)22(27)11-15-30(23,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22+,23+,24-,25-,26+,27-,28+,29+,30+/m0/s1
Smiles	CC(=C)[C@@H]1CC[C@]2([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)C
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Phyllanthus Flexuosus (Plant) Rel Props:Source_db:cmaup_ingredients

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