(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

C27H42N4O4 — CID 10624805

IUPAC(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
SMILESCC1(C)CN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(=O)CN=[N+]=[N-])[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1
InChIInChI=1S/C27H42N4O4/c1-25(2)15-31(9-10-35-25)20-12-26(3)16(11-21(20)32)5-6-17-18-7-8-19(23(34)14-29-30-28)27(18,4)13-22(33)24(17)26/h16-21,24,32H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21-,24+,26-,27-/m0/s1
InChIKeyOXYCKNGLDAHERX-UHJLVQMDSA-N
MW486.66 g/mol
LogP4.15
Rot. Bonds4

About (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

(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 (PubChem CID 10624805) has the molecular formula C27H42N4O4 and a molecular weight of 486.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10624805
Molecular FormulaC27H42N4O4
Molecular Weight486.66 g/mol
Exact Mass486.32
IUPAC Name(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
SMILESCC1(C)CN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(=O)CN=[N+]=[N-])[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1
InChIInChI=1S/C27H42N4O4/c1-25(2)15-31(9-10-35-25)20-12-26(3)16(11-21(20)32)5-6-17-18-7-8-19(23(34)14-29-30-28)27(18,4)13-22(33)24(17)26/h16-21,24,32H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21-,24+,26-,27-/m0/s1
InChIKeyOXYCKNGLDAHERX-UHJLVQMDSA-N
XLogP4.15
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(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 with MolForge

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Related Compounds

(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
(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-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
(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
(2S,3S,5S,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;2-hydroxypropane-1,2,3-tricarboxylate
CID 86750178
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-[(2R)-2-ethylmorpholin-4-yl]-3-hydroxy-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 10648743
(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
[2-[(3R,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124514936
3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 11272
(3R,8S,10S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;methane
CID 142329984
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(=O)CN=[N+]=[N-])[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1.
What is the InChIKey of (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?
The InChIKey is OXYCKNGLDAHERX-UHJLVQMDSA-N. The full InChI is InChI=1S/C27H42N4O4/c1-25(2)15-31(9-10-35-25)20-12-26(3)16(11-21(20)32)5-6-17-18-7-8-19(23(34)14-29-30-28)27(18,4)13-22(33)24(17)26/h16-21,24,32H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21-,24+,26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.66 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10624805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).