[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] 2-hydroxypropanoate

C24H32O5 — CID 70599440

IUPAC[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] 2-hydroxypropanoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C(OC(=O)C(C)O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H32O5/c1-13(25)18-7-8-19-17-6-5-15-11-16(27)12-21(29-22(28)14(2)26)24(15,4)20(17)9-10-23(18,19)3/h11-12,14,17-20,26H,5-10H2,1-4H3/t14?,17-,18+,19-,20-,23+,24-/m0/s1
InChIKeyNTERCXQNXKFBIF-JNBBHGQDSA-N
MW400.52 g/mol
LogP3.75
Rot. Bonds3

About [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] 2-hydroxypropanoate

[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] 2-hydroxypropanoate (PubChem CID 70599440) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] 2-hydroxypropanoate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] 2-hydroxypropanoate
PubChem CID70599440
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] 2-hydroxypropanoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C(OC(=O)C(C)O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H32O5/c1-13(25)18-7-8-19-17-6-5-15-11-16(27)12-21(29-22(28)14(2)26)24(15,4)20(17)9-10-23(18,19)3/h11-12,14,17-20,26H,5-10H2,1-4H3/t14?,17-,18+,19-,20-,23+,24-/m0/s1
InChIKeyNTERCXQNXKFBIF-JNBBHGQDSA-N
XLogP3.75
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] 2-hydroxypropanoate with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 22798573
(8S,9S,10R,13S,14S,17S)-17-acetyl-1,2,10,13-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70447258
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-(hydroxymethylidene)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70601187
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl] 2-methylpropanoate
CID 141078510
(8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-1,2-dione
CID 57157889
(8S,9S,10S,13S,14S,17S)-17-acetyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10313695
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] 2-hydroxypropanoate?
The IUPAC name of [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] 2-hydroxypropanoate (CID 70599440) is [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] 2-hydroxypropanoate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] 2-hydroxypropanoate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] 2-hydroxypropanoate is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C(OC(=O)C(C)O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] 2-hydroxypropanoate?
The InChIKey is NTERCXQNXKFBIF-JNBBHGQDSA-N. The full InChI is InChI=1S/C24H32O5/c1-13(25)18-7-8-19-17-6-5-15-11-16(27)12-21(29-22(28)14(2)26)24(15,4)20(17)9-10-23(18,19)3/h11-12,14,17-20,26H,5-10H2,1-4H3/t14?,17-,18+,19-,20-,23+,24-/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] 2-hydroxypropanoate?
[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] 2-hydroxypropanoate has a molecular weight of 400.52 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] 2-hydroxypropanoate is sourced from PubChem (CID 70599440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).