(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

C23H28O2 — CID 139067294

IUPAC(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
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C3=CC(=O)CC[C@@H]3C[C@@H]12
InChIInChI=1S/C23H28O2/c1-23-10-9-19-18-8-6-17(25-2)11-14(18)4-7-20(19)22(23)12-15-3-5-16(24)13-21(15)23/h6,8,11,13,15,19-20,22H,3-5,7,9-10,12H2,1-2H3/t15-,19-,20-,22+,23-/m1/s1
InChIKeyCBLBHVWYKUOPAC-WCSRJGBQSA-N
MW336.48 g/mol
LogP5.07
Rot. Bonds1

About (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

(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 (PubChem CID 139067294) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139067294
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name(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
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C3=CC(=O)CC[C@@H]3C[C@@H]12
InChIInChI=1S/C23H28O2/c1-23-10-9-19-18-8-6-17(25-2)11-14(18)4-7-20(19)22(23)12-15-3-5-16(24)13-21(15)23/h6,8,11,13,15,19-20,22H,3-5,7,9-10,12H2,1-2H3/t15-,19-,20-,22+,23-/m1/s1
InChIKeyCBLBHVWYKUOPAC-WCSRJGBQSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(13S)-3-methoxy-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54575269
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(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
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
(8R,9S,13R,14S,16E)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71524608
(8S,9S,13S,14S,16Z)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 98574317
(13S)-17-ethylidene-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 91039196
(3aS,3bR,9bS,11aS)-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran
CID 125481159
(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 29057021

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C3=CC(=O)CC[C@@H]3C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is CBLBHVWYKUOPAC-WCSRJGBQSA-N. The full InChI is InChI=1S/C23H28O2/c1-23-10-9-19-18-8-6-17(25-2)11-14(18)4-7-20(19)22(23)12-15-3-5-16(24)13-21(15)23/h6,8,11,13,15,19-20,22H,3-5,7,9-10,12H2,1-2H3/t15-,19-,20-,22+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 336.48 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139067294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).