[(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate

C24H36O4 — CID 166764359

IUPAC[(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C
InChIInChI=1S/C24H36O4/c1-15(14-28-16(2)25)19-7-8-20-21-6-5-17-13-18(26)9-10-23(17,4)24(21,27)12-11-22(19,20)3/h13,15,19-21,27H,5-12,14H2,1-4H3/t15-,19?,20?,21?,22-,23+,24-/m1/s1
InChIKeyIUNVCYAZWMNYEK-KXVWSSDWSA-N
MW388.55 g/mol
LogP4.45
Rot. Bonds3

About [(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate

[(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate (PubChem CID 166764359) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is [(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
PubChem CID166764359
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C
InChIInChI=1S/C24H36O4/c1-15(14-28-16(2)25)19-7-8-20-21-6-5-17-13-18(26)9-10-23(17,4)24(21,27)12-11-22(19,20)3/h13,15,19-21,27H,5-12,14H2,1-4H3/t15-,19?,20?,21?,22-,23+,24-/m1/s1
InChIKeyIUNVCYAZWMNYEK-KXVWSSDWSA-N
XLogP4.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate with MolForge

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Related Compounds

(2S)-2-[(8S,9R,10S,13S,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 90658865
(7R)-4-ethyl-7-[(8S,9R,10S,13R,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-3-enoic acid
CID 57264793
2-[(8S,9S,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethynyl acetate
CID 57109943
[2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3786327
[2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate
CID 57000246
[2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 15126724
[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
CID 22213537
[6-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-methylheptyl] acetate
CID 544332
1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate
CID 70519233
(8S,9R,10S,13S,14S,17R)-17-ethyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 142755811
(8S,9R,10S,13S,14S,17S)-17-acetyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18655325
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
CID 67557517

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate?
The IUPAC name of [(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate (CID 166764359) is [(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate is CC(=O)OC[C@@H](C)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C.
What is the InChIKey of [(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate?
The InChIKey is IUNVCYAZWMNYEK-KXVWSSDWSA-N. The full InChI is InChI=1S/C24H36O4/c1-15(14-28-16(2)25)19-7-8-20-21-6-5-17-13-18(26)9-10-23(17,4)24(21,27)12-11-22(19,20)3/h13,15,19-21,27H,5-12,14H2,1-4H3/t15-,19?,20?,21?,22-,23+,24-/m1/s1.
What are the key properties of [(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate?
[(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate has a molecular weight of 388.55 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate is sourced from PubChem (CID 166764359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).