[(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate

C25H36O4 — CID 70614557

IUPAC[(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate
SMILESCCCOc1cc2c(c(OC(=O)CCC)c1)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C25H36O4/c1-4-6-23(27)29-21-15-17(28-13-5-2)14-16-7-8-18-19(24(16)21)11-12-25(3)20(18)9-10-22(25)26/h14-15,18-20,22,26H,4-13H2,1-3H3/t18-,19+,20+,22+,25+/m1/s1
InChIKeyYRZFOFABRMOJEI-OHRHNVSXSA-N
MW400.56 g/mol
LogP5.40
Rot. Bonds6

About [(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate

[(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate (PubChem CID 70614557) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate.

Molecular Properties

Compound Name[(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate
PubChem CID70614557
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate
SMILESCCCOc1cc2c(c(OC(=O)CCC)c1)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C25H36O4/c1-4-6-23(27)29-21-15-17(28-13-5-2)14-16-7-8-18-19(24(16)21)11-12-25(3)20(18)9-10-22(25)26/h14-15,18-20,22,26H,4-13H2,1-3H3/t18-,19+,20+,22+,25+/m1/s1
InChIKeyYRZFOFABRMOJEI-OHRHNVSXSA-N
XLogP5.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate with MolForge

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Related Compounds

[(8R,9S,13S,14S,16R)-3-butoxy-16-chloro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
CID 70614585
[(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 54404328
(8R,9S,13S,14S,17S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 68803946
(8S,9S,13S,14S,17S)-3-methoxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 70511326
(8S,9R,13S,14S,17R)-3-methoxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 99934954
ethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate
CID 174884259
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
(8R,9S,13S,14S,17R)-2-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70017600
1-O-[2-(4,4-dimethyl-1-nitrososulfanylcyclohexyl)ethyl] 4-O-[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] butanedioate
CID 58587610
bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate
CID 11158006
(8R,9S,13S,14S,17S)-3-butylperoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 91308824
(8R,9S,13S,14S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 70796062

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate?
The IUPAC name of [(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate (CID 70614557) is [(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate.
What is the SMILES notation for [(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate?
The canonical SMILES for [(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate is CCCOc1cc2c(c(OC(=O)CCC)c1)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2.
What is the InChIKey of [(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate?
The InChIKey is YRZFOFABRMOJEI-OHRHNVSXSA-N. The full InChI is InChI=1S/C25H36O4/c1-4-6-23(27)29-21-15-17(28-13-5-2)14-16-7-8-18-19(24(16)21)11-12-25(3)20(18)9-10-22(25)26/h14-15,18-20,22,26H,4-13H2,1-3H3/t18-,19+,20+,22+,25+/m1/s1.
What are the key properties of [(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate?
[(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate has a molecular weight of 400.56 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,13S,14S,17S)-17-hydroxy-13-methyl-3-propoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] butanoate is sourced from PubChem (CID 70614557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).