(1S,2R,6S,7R,9R,11S,12S,15S,16S)-6,15-dihydroxy-15-[(1R)-1-[(2R)-6-hydroxy-4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

PubChem CID: 44423090

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL227443
Topological Polar Surface Area	99.5
Hydrogen Bond Donor Count	3.0
Heavy Atom Count	34.0
Isotope Atom Count	0.0
Molecular Complexity	987.0
Database Name	cmaup_ingredients;pubchem
Defined Atom Stereocenter Count	11.0
Iupac Name	(1S,2R,6S,7R,9R,11S,12S,15S,16S)-6,15-dihydroxy-15-[(1R)-1-[(2R)-6-hydroxy-4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Prediction Hob	0.0
Xlogp	2.0
Molecular Formula	C28H40O6
Prediction Swissadme	1.0
Inchi Key	APUZDLZWOPKUBG-RRPNDCTPSA-N
Fcsp3	0.8214285714285714
Logs	-4.315
Rotatable Bond Count	2.0
Logd	2.903
Compound Name	(1S,2R,6S,7R,9R,11S,12S,15S,16S)-6,15-dihydroxy-15-[(1R)-1-[(2R)-6-hydroxy-4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Prediction Hob Swissadme	0.0
Exact Mass	472.282
Formal Charge	0.0
Monoisotopic Mass	472.282
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	472.6
Covalent Unit Count	1.0
Total Atom Stereocenter Count	12.0
Total Bond Stereocenter Count	0.0
Esol	-3.8982564000000015
Inchi	InChI=1S/C28H40O6/c1-14-12-20(33-24(31)15(14)2)16(3)27(32)11-9-18-17-13-23-28(34-23)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-24,30-32H,8-13H2,1-5H3/t16-,17+,18+,19+,20-,22+,23-,24?,25+,26+,27+,28-/m1/s1
Smiles	CC1=C(C(O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O)C
Nring	6.0
Defined Bond Stereocenter Count	0.0

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

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