(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one

C21H31N3O3 — CID 86733303

IUPAC(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N=[N+]=[N-])C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C21H31N3O3/c1-11(25)14-6-7-15-13-5-4-12-8-17(26)16(23-24-22)9-20(12,2)19(13)18(27)10-21(14,15)3/h12-17,19,26H,4-10H2,1-3H3/t12-,13-,14+,15-,16-,17-,19+,20-,21+/m0/s1
InChIKeyGJECUYJMUPEUER-UAOLXCMZSA-N
MW373.50 g/mol
LogP4.06
Rot. Bonds2

About (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one

(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (PubChem CID 86733303) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
PubChem CID86733303
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N=[N+]=[N-])C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C21H31N3O3/c1-11(25)14-6-7-15-13-5-4-12-8-17(26)16(23-24-22)9-20(12,2)19(13)18(27)10-21(14,15)3/h12-17,19,26H,4-10H2,1-3H3/t12-,13-,14+,15-,16-,17-,19+,20-,21+/m0/s1
InChIKeyGJECUYJMUPEUER-UAOLXCMZSA-N
XLogP4.06
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

(3S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 176996177
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-[(2R)-2-methylmorpholin-4-yl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 54060826
(8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylthiomorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 57225807
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-(2-azidoacetyl)-2-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 10624805
(5S,8S,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 125027942
(3R,5S,8S,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 125034518
(3S,5R,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 99571206
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125035090
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2R)-2-[(2S)-butan-2-yl]morpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 67761524
(3S,5R,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 134451811
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;2-hydroxypropane-1,2,3-tricarboxylate
CID 131719788
(8S,9S,10S,13S,14S,17S)-17-(2-chloroacetyl)-2-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 57095203

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (CID 86733303) is (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N=[N+]=[N-])C[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is GJECUYJMUPEUER-UAOLXCMZSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-11(25)14-6-7-15-13-5-4-12-8-17(26)16(23-24-22)9-20(12,2)19(13)18(27)10-21(14,15)3/h12-17,19,26H,4-10H2,1-3H3/t12-,13-,14+,15-,16-,17-,19+,20-,21+/m0/s1.
What are the key properties of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 373.50 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-azido-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 86733303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).