4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid

C23H30O5 — CID 58115430

IUPAC4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
SMILESCOc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@@H](CCCC(=O)O)CC(=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C23H30O5/c1-23-9-8-15-16(7-6-13-10-18(24)19(28-2)12-17(13)15)22(23)14(11-20(23)25)4-3-5-21(26)27/h10,12,14-16,22,24H,3-9,11H2,1-2H3,(H,26,27)/t14-,15-,16+,22-,23+/m0/s1
InChIKeyFZGKZEKDJYTJFP-IKTUDFLQSA-N
MW386.49 g/mol
LogP4.31
Rot. Bonds5

About 4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid

4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid (PubChem CID 58115430) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid.

Molecular Properties

Compound Name4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
PubChem CID58115430
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
SMILESCOc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@@H](CCCC(=O)O)CC(=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C23H30O5/c1-23-9-8-15-16(7-6-13-10-18(24)19(28-2)12-17(13)15)22(23)14(11-20(23)25)4-3-5-21(26)27/h10,12,14-16,22,24H,3-9,11H2,1-2H3,(H,26,27)/t14-,15-,16+,22-,23+/m0/s1
InChIKeyFZGKZEKDJYTJFP-IKTUDFLQSA-N
XLogP4.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid with MolForge

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Related Compounds

(8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 15948917
N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 15950278
methyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate
CID 66859868
(8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 58115426
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide
CID 15948914
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
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
N-(1,3-benzodioxol-5-ylmethyl)-4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 15948913
(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
(8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 58115442
(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
N-benzyl-4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 143047577

Frequently Asked Questions

What is the IUPAC name of 4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid?
The IUPAC name of 4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid (CID 58115430) is 4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid.
What is the SMILES notation for 4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid?
The canonical SMILES for 4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid is COc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@@H](CCCC(=O)O)CC(=O)[C@@]3(C)CC[C@H]21.
What is the InChIKey of 4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid?
The InChIKey is FZGKZEKDJYTJFP-IKTUDFLQSA-N. The full InChI is InChI=1S/C23H30O5/c1-23-9-8-15-16(7-6-13-10-18(24)19(28-2)12-17(13)15)22(23)14(11-20(23)25)4-3-5-21(26)27/h10,12,14-16,22,24H,3-9,11H2,1-2H3,(H,26,27)/t14-,15-,16+,22-,23+/m0/s1.
What are the key properties of 4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid?
4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid has a molecular weight of 386.49 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid is sourced from PubChem (CID 58115430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).