(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

C27H42ClNO4 — CID 57095203

IUPAC(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
SMILESCC1(C)CN(C2C[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H](C(=O)CCl)[C@@]5(C)CC(=O)[C@@H]43)CC2O)CCO1
InChIInChI=1S/C27H42ClNO4/c1-25(2)15-29(9-10-33-25)20-12-26(3)16(11-21(20)30)5-6-17-18-7-8-19(23(32)14-28)27(18,4)13-22(31)24(17)26/h16-21,24,30H,5-15H2,1-4H3/t16?,17-,18-,19+,20?,21?,24+,26-,27-/m0/s1
InChIKeyNCVCFXXZQGVKRK-XBZRXTFESA-N
MW480.09 g/mol
LogP4.08
Rot. Bonds3

About (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

(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 (PubChem CID 57095203) has the molecular formula C27H42ClNO4 and a molecular weight of 480.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57095203
Molecular FormulaC27H42ClNO4
Molecular Weight480.09 g/mol
Exact Mass479.28
IUPAC Name(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
SMILESCC1(C)CN(C2C[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H](C(=O)CCl)[C@@]5(C)CC(=O)[C@@H]43)CC2O)CCO1
InChIInChI=1S/C27H42ClNO4/c1-25(2)15-29(9-10-33-25)20-12-26(3)16(11-21(20)30)5-6-17-18-7-8-19(23(32)14-28)27(18,4)13-22(31)24(17)26/h16-21,24,30H,5-15H2,1-4H3/t16?,17-,18-,19+,20?,21?,24+,26-,27-/m0/s1
InChIKeyNCVCFXXZQGVKRK-XBZRXTFESA-N
XLogP4.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.09
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-(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
(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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CN(C2C[C@@]3(C)C(CC[C@H]4[C@@H]5CC[C@H](C(=O)CCl)[C@@]5(C)CC(=O)[C@@H]43)CC2O)CCO1.
What is the InChIKey of (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?
The InChIKey is NCVCFXXZQGVKRK-XBZRXTFESA-N. The full InChI is InChI=1S/C27H42ClNO4/c1-25(2)15-29(9-10-33-25)20-12-26(3)16(11-21(20)30)5-6-17-18-7-8-19(23(32)14-28)27(18,4)13-22(31)24(17)26/h16-21,24,30H,5-15H2,1-4H3/t16?,17-,18-,19+,20?,21?,24+,26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.09 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57095203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).