(8S,9S,10R,13S,14S,17S)-17-acetyl-16-[(2R)-2-amino-3-sulfanylpropanoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C24H35NO3S — CID 57178448

IUPAC(8S,9S,10R,13S,14S,17S)-17-acetyl-16-[(2R)-2-amino-3-sulfanylpropanoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1C(C(=O)[C@@H](N)CS)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H35NO3S/c1-13(26)21-17(22(28)20(25)12-29)11-19-16-5-4-14-10-15(27)6-8-23(14,2)18(16)7-9-24(19,21)3/h10,16-21,29H,4-9,11-12,25H2,1-3H3/t16-,17?,18+,19+,20+,21+,23+,24+/m1/s1
InChIKeyYTGVSASPWUKPPX-IZMFJASPSA-N
MW417.62 g/mol
LogP3.78
Rot. Bonds4

About (8S,9S,10R,13S,14S,17S)-17-acetyl-16-[(2R)-2-amino-3-sulfanylpropanoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17S)-17-acetyl-16-[(2R)-2-amino-3-sulfanylpropanoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57178448) has the molecular formula C24H35NO3S and a molecular weight of 417.62 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-acetyl-16-[(2R)-2-amino-3-sulfanylpropanoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-17-acetyl-16-[(2R)-2-amino-3-sulfanylpropanoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID57178448
Molecular FormulaC24H35NO3S
Molecular Weight417.62 g/mol
Exact Mass417.23
IUPAC Name(8S,9S,10R,13S,14S,17S)-17-acetyl-16-[(2R)-2-amino-3-sulfanylpropanoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1C(C(=O)[C@@H](N)CS)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H35NO3S/c1-13(26)21-17(22(28)20(25)12-29)11-19-16-5-4-14-10-15(27)6-8-23(14,2)18(16)7-9-24(19,21)3/h10,16-21,29H,4-9,11-12,25H2,1-3H3/t16-,17?,18+,19+,20+,21+,23+,24+/m1/s1
InChIKeyYTGVSASPWUKPPX-IZMFJASPSA-N
XLogP3.78
TPSA77.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13S,14S,17S)-17-acetyl-16-[(2R)-2-amino-3-sulfanylpropanoyl]-10,13-dimethyl-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

(8S,9S,10R,13S,14S,17S)-17-acetyl-16-(aminomethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154375200
(8S,9R,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11872193
(8S,9S,10R,13S,14S,17R)-17-acetyl-16-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 148549931
(8S,9S,10R,13S,14S,17R)-17-acetyl-16-(aziridin-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 45271122
(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-16-sulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154385487
[(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate
CID 57134646
(8S,9S,10R,13S,14S,16S,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67780269
(8R,9S,10R,13S,14S,16S,17S)-16-chloro-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 99574603
(8S,9S,10R,13S,14S,17S)-16-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70355718
(8R,9R,10R,13S,14R,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162890922
(8S,9S,10R,13S,14S,16R,17R)-17-ethyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69232409
(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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-acetyl-16-[(2R)-2-amino-3-sulfanylpropanoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-acetyl-16-[(2R)-2-amino-3-sulfanylpropanoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 57178448) is (8S,9S,10R,13S,14S,17S)-17-acetyl-16-[(2R)-2-amino-3-sulfanylpropanoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-acetyl-16-[(2R)-2-amino-3-sulfanylpropanoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-acetyl-16-[(2R)-2-amino-3-sulfanylpropanoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1C(C(=O)[C@@H](N)CS)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-acetyl-16-[(2R)-2-amino-3-sulfanylpropanoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is YTGVSASPWUKPPX-IZMFJASPSA-N. The full InChI is InChI=1S/C24H35NO3S/c1-13(26)21-17(22(28)20(25)12-29)11-19-16-5-4-14-10-15(27)6-8-23(14,2)18(16)7-9-24(19,21)3/h10,16-21,29H,4-9,11-12,25H2,1-3H3/t16-,17?,18+,19+,20+,21+,23+,24+/m1/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-17-acetyl-16-[(2R)-2-amino-3-sulfanylpropanoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17S)-17-acetyl-16-[(2R)-2-amino-3-sulfanylpropanoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 417.62 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 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-16-[(2R)-2-amino-3-sulfanylpropanoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57178448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).