[(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C25H38O4 — CID 57134965

IUPAC[(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H]2[C@@H]3[C@H](CCCCCO)CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C25H38O4/c1-16(27)29-23-10-9-22-24-17(6-4-3-5-13-26)14-18-15-19(28)7-8-20(18)21(24)11-12-25(22,23)2/h15,17,20-24,26H,3-14H2,1-2H3/t17-,20+,21-,22+,23-,24-,25+/m1/s1
InChIKeyOWHFZPNKWZFBLN-KWIFDMFUSA-N
MW402.58 g/mol
LogP4.84
Rot. Bonds6

About [(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 57134965) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is [(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID57134965
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name[(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H]2[C@@H]3[C@H](CCCCCO)CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C25H38O4/c1-16(27)29-23-10-9-22-24-17(6-4-3-5-13-26)14-18-15-19(28)7-8-20(18)21(24)11-12-25(22,23)2/h15,17,20-24,26H,3-14H2,1-2H3/t17-,20+,21-,22+,23-,24-,25+/m1/s1
InChIKeyOWHFZPNKWZFBLN-KWIFDMFUSA-N
XLogP4.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(10R,13S,17S)-7-(9-bromononyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 45114933
CID 86753646
CID 86753646
[(7R,9S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22534
(7R,8R,9S,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-(9-chlorononyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174025640
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228
[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate
CID 71207066
[(8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] decanoate
CID 16759309
(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70881736
[(8R,9R,10R,13S,14R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124519404
[(8R,9S,14S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 143974673
4-[[(8S,9S,10S,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 125034316
(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate;1-(5,5,5-trifluoropentylsulfanyl)nonane
CID 177335598

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 57134965) is [(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@H]1CC[C@H]2[C@@H]3[C@H](CCCCCO)CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of [(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is OWHFZPNKWZFBLN-KWIFDMFUSA-N. The full InChI is InChI=1S/C25H38O4/c1-16(27)29-23-10-9-22-24-17(6-4-3-5-13-26)14-18-15-19(28)7-8-20(18)21(24)11-12-25(22,23)2/h15,17,20-24,26H,3-14H2,1-2H3/t17-,20+,21-,22+,23-,24-,25+/m1/s1.
What are the key properties of [(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 402.58 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 57134965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).