(4aS,4bR,10bS,12R,12aR)-12-hydroxy-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one

C20H26O3 — CID 101370425

IUPAC(4aS,4bR,10bS,12R,12aR)-12-hydroxy-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)C(=O)CCC[C@@H]12
InChIInChI=1S/C20H26O3/c1-20-17(4-3-5-18(20)21)15-8-6-12-10-13(23-2)7-9-14(12)16(15)11-19(20)22/h7,9-10,15-17,19,22H,3-6,8,11H2,1-2H3/t15-,16-,17+,19-,20+/m1/s1
InChIKeyBQQNSAQYPMISQB-VROUVPMXSA-N
MW314.42 g/mol
LogP3.48
Rot. Bonds1

About (4aS,4bR,10bS,12R,12aR)-12-hydroxy-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one

(4aS,4bR,10bS,12R,12aR)-12-hydroxy-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one (PubChem CID 101370425) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is (4aS,4bR,10bS,12R,12aR)-12-hydroxy-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one.

Molecular Properties

Compound Name(4aS,4bR,10bS,12R,12aR)-12-hydroxy-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
PubChem CID101370425
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Name(4aS,4bR,10bS,12R,12aR)-12-hydroxy-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)C(=O)CCC[C@@H]12
InChIInChI=1S/C20H26O3/c1-20-17(4-3-5-18(20)21)15-8-6-12-10-13(23-2)7-9-14(12)16(15)11-19(20)22/h7,9-10,15-17,19,22H,3-6,8,11H2,1-2H3/t15-,16-,17+,19-,20+/m1/s1
InChIKeyBQQNSAQYPMISQB-VROUVPMXSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,4bR,10bS,12R,12aR)-12-hydroxy-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one with MolForge

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Related Compounds

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CID 22295796
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CID 101233329
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
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(4aR,4bR,10bS,12aS)-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[1,2-h]isothiochromen-1-one
CID 165366984
(8S,9S,13R,14R,16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol
CID 124936098
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
13-methyl-3,12-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
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(8R,9S,13S,14S,16R,17S)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
CID 162367345
(4bS,6aS,10aR,11aS,11bS)-2-methoxy-6a-methyl-5,6,9,10,10a,11,11a,11b,12,13-decahydro-4bH-indeno[2,1-a]phenanthren-8-one
CID 139067294
cyclobutane;1,1-diethoxyethane;(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 70613455

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,10bS,12R,12aR)-12-hydroxy-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The IUPAC name of (4aS,4bR,10bS,12R,12aR)-12-hydroxy-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one (CID 101370425) is (4aS,4bR,10bS,12R,12aR)-12-hydroxy-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one.
What is the SMILES notation for (4aS,4bR,10bS,12R,12aR)-12-hydroxy-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The canonical SMILES for (4aS,4bR,10bS,12R,12aR)-12-hydroxy-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one is COc1ccc2c(c1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)C(=O)CCC[C@@H]12.
What is the InChIKey of (4aS,4bR,10bS,12R,12aR)-12-hydroxy-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The InChIKey is BQQNSAQYPMISQB-VROUVPMXSA-N. The full InChI is InChI=1S/C20H26O3/c1-20-17(4-3-5-18(20)21)15-8-6-12-10-13(23-2)7-9-14(12)16(15)11-19(20)22/h7,9-10,15-17,19,22H,3-6,8,11H2,1-2H3/t15-,16-,17+,19-,20+/m1/s1.
What are the key properties of (4aS,4bR,10bS,12R,12aR)-12-hydroxy-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
(4aS,4bR,10bS,12R,12aR)-12-hydroxy-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one has a molecular weight of 314.42 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,10bS,12R,12aR)-12-hydroxy-8-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one is sourced from PubChem (CID 101370425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).