(9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione

C24H36O4 — CID 126712189

IUPAC(9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESCCCC(=O)[C@@]1(O)CC[C@H]2C3CCC4CC(=O)CCC4(C)[C@H]3C(=O)CC21CC
InChIInChI=1S/C24H36O4/c1-4-6-20(27)24(28)12-10-18-17-8-7-15-13-16(25)9-11-22(15,3)21(17)19(26)14-23(18,24)5-2/h15,17-18,21,28H,4-14H2,1-3H3/t15?,17?,18-,21+,22?,23?,24-/m0/s1
InChIKeyKRHZNADYWNOULG-AMOTWBATSA-N
MW388.55 g/mol
LogP4.27
Rot. Bonds4

About (9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione

(9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 126712189) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
PubChem CID126712189
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESCCCC(=O)[C@@]1(O)CC[C@H]2C3CCC4CC(=O)CCC4(C)[C@H]3C(=O)CC21CC
InChIInChI=1S/C24H36O4/c1-4-6-20(27)24(28)12-10-18-17-8-7-15-13-16(25)9-11-22(15,3)21(17)19(26)14-23(18,24)5-2/h15,17-18,21,28H,4-14H2,1-3H3/t15?,17?,18-,21+,22?,23?,24-/m0/s1
InChIKeyKRHZNADYWNOULG-AMOTWBATSA-N
XLogP4.27
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

(5S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
CID 45043975
[2-[(5S,8S,9R,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11875423
(5S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
CID 45043629
(5S,8S,9S,10S,13S,14S,17S)-17-hexanoyl-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 154426212
(5S,8S,9S,10S,13S,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 99574175
(5S,8R,9R,10S,13S,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 125028185
methyl (5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99571399
2-[(8S,9S,10S,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 154109523
(5R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54439846
(5R,10S,12S,13R,17R)-12,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67122219
1-[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl butanoate
CID 70465225
(5S,8R,9S,10S,13S,14S,17R)-17-ethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 10664339

Frequently Asked Questions

What is the IUPAC name of (9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione (CID 126712189) is (9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione is CCCC(=O)[C@@]1(O)CC[C@H]2C3CCC4CC(=O)CCC4(C)[C@H]3C(=O)CC21CC.
What is the InChIKey of (9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is KRHZNADYWNOULG-AMOTWBATSA-N. The full InChI is InChI=1S/C24H36O4/c1-4-6-20(27)24(28)12-10-18-17-8-7-15-13-16(25)9-11-22(15,3)21(17)19(26)14-23(18,24)5-2/h15,17-18,21,28H,4-14H2,1-3H3/t15?,17?,18-,21+,22?,23?,24-/m0/s1.
What are the key properties of (9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione?
(9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 388.55 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,14S,17R)-17-butanoyl-13-ethyl-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 126712189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).