(8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C23H32O3 — CID 71067280

IUPAC(8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOCCCC1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C23H32O3/c1-23-11-10-19-18-9-7-17(26-3)13-15(18)6-8-20(19)22(23)16(14-21(23)24)5-4-12-25-2/h7,9,13,16,19-20,22H,4-6,8,10-12,14H2,1-3H3/t16?,19-,20-,22+,23-/m1/s1
InChIKeyYNLIGUZQPKNGSX-MKYNRGQPSA-N
MW356.51 g/mol
LogP4.77
Rot. Bonds5

About (8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 71067280) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID71067280
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOCCCC1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C23H32O3/c1-23-11-10-19-18-9-7-17(26-3)13-15(18)6-8-20(19)22(23)16(14-21(23)24)5-4-12-25-2/h7,9,13,16,19-20,22H,4-6,8,10-12,14H2,1-3H3/t16?,19-,20-,22+,23-/m1/s1
InChIKeyYNLIGUZQPKNGSX-MKYNRGQPSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9S,13S,14S,15R)-15-(3-aminopropyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 67523059
ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate
CID 143047610
ethane;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate
CID 143047621
propan-2-yl 6-[(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanoate
CID 66623821
(8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59742771
1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea
CID 66623755
N-cyclohexyl-3-[(9S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide
CID 143047614
N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide
CID 11432089
N-(furan-2-ylmethyl)-5-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]pentanamide
CID 11454039
N-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide
CID 72627310
4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 143047695
3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 144765022

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 71067280) is (8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is COCCCC1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OC)cc4CC[C@H]3[C@H]12.
What is the InChIKey of (8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is YNLIGUZQPKNGSX-MKYNRGQPSA-N. The full InChI is InChI=1S/C23H32O3/c1-23-11-10-19-18-9-7-17(26-3)13-15(18)6-8-20(19)22(23)16(14-21(23)24)5-4-12-25-2/h7,9,13,16,19-20,22H,4-6,8,10-12,14H2,1-3H3/t16?,19-,20-,22+,23-/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 356.51 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 71067280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).