(4S)-1-hydroxy-4-[(1R)-1-[(3S,13R,14R,17R)-3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylhexan-2-one

C27H40O3 — CID 156582846

IUPAC(4S)-1-hydroxy-4-[(1R)-1-[(3S,13R,14R,17R)-3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylhexan-2-one
SMILESCC(C)[C@H](CC(=O)CO)[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)CC[C@H](O)C4
InChIInChI=1S/C27H40O3/c1-16(2)24(14-20(30)15-28)17(3)25-9-10-26-23-7-5-18-13-19(29)6-8-21(18)22(23)11-12-27(25,26)4/h5,7,16-17,19,24-26,28-29H,6,8-15H2,1-4H3/t17-,19+,24+,25-,26+,27-/m1/s1
InChIKeySRARJNZLLPYLCM-MUOZSUAASA-N
MW412.61 g/mol
LogP4.84
Rot. Bonds6

About (4S)-1-hydroxy-4-[(1R)-1-[(3S,13R,14R,17R)-3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylhexan-2-one

(4S)-1-hydroxy-4-[(1R)-1-[(3S,13R,14R,17R)-3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylhexan-2-one (PubChem CID 156582846) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is (4S)-1-hydroxy-4-[(1R)-1-[(3S,13R,14R,17R)-3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylhexan-2-one.

Molecular Properties

Compound Name(4S)-1-hydroxy-4-[(1R)-1-[(3S,13R,14R,17R)-3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylhexan-2-one
PubChem CID156582846
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name(4S)-1-hydroxy-4-[(1R)-1-[(3S,13R,14R,17R)-3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylhexan-2-one
SMILESCC(C)[C@H](CC(=O)CO)[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)CC[C@H](O)C4
InChIInChI=1S/C27H40O3/c1-16(2)24(14-20(30)15-28)17(3)25-9-10-26-23-7-5-18-13-19(29)6-8-21(18)22(23)11-12-27(25,26)4/h5,7,16-17,19,24-26,28-29H,6,8-15H2,1-4H3/t17-,19+,24+,25-,26+,27-/m1/s1
InChIKeySRARJNZLLPYLCM-MUOZSUAASA-N
XLogP4.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.61
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S)-1-hydroxy-4-[(1R)-1-[(3S,13R,14R,17R)-3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylhexan-2-one with MolForge

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Related Compounds

1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10572727
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10597607
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10646401
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10740933
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(3-phenylpropyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10741604
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10788186
Phycomysterol A
CID 11794191
Neoergosterol
CID 10571850
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-(2-phenylethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10069113
(7R,8R,9S,10R,13S,14S,17S)-7-benzyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10407320
(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11223161
(3R,8R,9S,10S,13S,14S)-3-benzyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11383444

Frequently Asked Questions

What is the IUPAC name of (4S)-1-hydroxy-4-[(1R)-1-[(3S,13R,14R,17R)-3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylhexan-2-one?
The IUPAC name of (4S)-1-hydroxy-4-[(1R)-1-[(3S,13R,14R,17R)-3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylhexan-2-one (CID 156582846) is (4S)-1-hydroxy-4-[(1R)-1-[(3S,13R,14R,17R)-3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylhexan-2-one.
What is the SMILES notation for (4S)-1-hydroxy-4-[(1R)-1-[(3S,13R,14R,17R)-3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylhexan-2-one?
The canonical SMILES for (4S)-1-hydroxy-4-[(1R)-1-[(3S,13R,14R,17R)-3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylhexan-2-one is CC(C)[C@H](CC(=O)CO)[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)CC[C@H](O)C4.
What is the InChIKey of (4S)-1-hydroxy-4-[(1R)-1-[(3S,13R,14R,17R)-3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylhexan-2-one?
The InChIKey is SRARJNZLLPYLCM-MUOZSUAASA-N. The full InChI is InChI=1S/C27H40O3/c1-16(2)24(14-20(30)15-28)17(3)25-9-10-26-23-7-5-18-13-19(29)6-8-21(18)22(23)11-12-27(25,26)4/h5,7,16-17,19,24-26,28-29H,6,8-15H2,1-4H3/t17-,19+,24+,25-,26+,27-/m1/s1.
What are the key properties of (4S)-1-hydroxy-4-[(1R)-1-[(3S,13R,14R,17R)-3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylhexan-2-one?
(4S)-1-hydroxy-4-[(1R)-1-[(3S,13R,14R,17R)-3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylhexan-2-one has a molecular weight of 412.61 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-hydroxy-4-[(1R)-1-[(3S,13R,14R,17R)-3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylhexan-2-one is sourced from PubChem (CID 156582846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).