(9S,14S,17S)-10-(methoxymethyl)-13-methyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C23H34O3 — CID 163682704

IUPAC(9S,14S,17S)-10-(methoxymethyl)-13-methyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC(=O)[C@H]1CC[C@H]2C3CCC4=CC(=O)CCC4(COC)[C@H]3CCC12C
InChIInChI=1S/C23H34O3/c1-4-21(25)20-8-7-18-17-6-5-15-13-16(24)9-12-23(15,14-26-3)19(17)10-11-22(18,20)2/h13,17-20H,4-12,14H2,1-3H3/t17?,18-,19-,20+,22?,23?/m0/s1
InChIKeyJMDJCKCGGXCRKT-SRLAKGABSA-N
MW358.52 g/mol
LogP4.74
Rot. Bonds4

About (9S,14S,17S)-10-(methoxymethyl)-13-methyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(9S,14S,17S)-10-(methoxymethyl)-13-methyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 163682704) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (9S,14S,17S)-10-(methoxymethyl)-13-methyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(9S,14S,17S)-10-(methoxymethyl)-13-methyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID163682704
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(9S,14S,17S)-10-(methoxymethyl)-13-methyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC(=O)[C@H]1CC[C@H]2C3CCC4=CC(=O)CCC4(COC)[C@H]3CCC12C
InChIInChI=1S/C23H34O3/c1-4-21(25)20-8-7-18-17-6-5-15-13-16(24)9-12-23(15,14-26-3)19(17)10-11-22(18,20)2/h13,17-20H,4-12,14H2,1-3H3/t17?,18-,19-,20+,22?,23?/m0/s1
InChIKeyJMDJCKCGGXCRKT-SRLAKGABSA-N
XLogP4.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9S,14S,17S)-10-(methoxymethyl)-13-methyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

[10-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 542246
(8S,9S,10S,13S,14S,17S)-10-(acetyloxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 99574751
[(8R,9S,10S,13S,14S,17S)-13-methyl-3-oxo-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl propanoate
CID 54342612
(8R,9R,10S,13S,14R,17R)-17-acetyl-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7004685
17-acetyl-10-(chloromethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4266094
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
[(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70541975
2-[[(8R,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methoxy]acetic acid
CID 21125036
(17-ethenyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate
CID 163008535
(17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl)methanolate;rubidium(1+)
CID 144653553
(8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10716931

Frequently Asked Questions

What is the IUPAC name of (9S,14S,17S)-10-(methoxymethyl)-13-methyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (9S,14S,17S)-10-(methoxymethyl)-13-methyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 163682704) is (9S,14S,17S)-10-(methoxymethyl)-13-methyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (9S,14S,17S)-10-(methoxymethyl)-13-methyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (9S,14S,17S)-10-(methoxymethyl)-13-methyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CCC(=O)[C@H]1CC[C@H]2C3CCC4=CC(=O)CCC4(COC)[C@H]3CCC12C.
What is the InChIKey of (9S,14S,17S)-10-(methoxymethyl)-13-methyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is JMDJCKCGGXCRKT-SRLAKGABSA-N. The full InChI is InChI=1S/C23H34O3/c1-4-21(25)20-8-7-18-17-6-5-15-13-16(24)9-12-23(15,14-26-3)19(17)10-11-22(18,20)2/h13,17-20H,4-12,14H2,1-3H3/t17?,18-,19-,20+,22?,23?/m0/s1.
What are the key properties of (9S,14S,17S)-10-(methoxymethyl)-13-methyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(9S,14S,17S)-10-(methoxymethyl)-13-methyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 358.52 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,14S,17S)-10-(methoxymethyl)-13-methyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 163682704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).