(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

C29H47NO4 — CID 67761524

IUPAC(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
SMILESCC[C@H](C)[C@@H]1CN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1
InChIInChI=1S/C29H47NO4/c1-6-17(2)26-16-30(11-12-34-26)23-14-28(4)19(13-24(23)32)7-8-20-22-10-9-21(18(3)31)29(22,5)15-25(33)27(20)28/h17,19-24,26-27,32H,6-16H2,1-5H3/t17-,19-,20-,21+,22-,23-,24-,26-,27+,28-,29+/m0/s1
InChIKeyVAXDWHZZWLOERV-JBROGTAFSA-N
MW473.70 g/mol
LogP4.50
Rot. Bonds4

About (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

(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 (PubChem CID 67761524) has the molecular formula C29H47NO4 and a molecular weight of 473.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67761524
Molecular FormulaC29H47NO4
Molecular Weight473.70 g/mol
Exact Mass473.35
IUPAC Name(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
SMILESCC[C@H](C)[C@@H]1CN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1
InChIInChI=1S/C29H47NO4/c1-6-17(2)26-16-30(11-12-34-26)23-14-28(4)19(13-24(23)32)7-8-20-22-10-9-21(18(3)31)29(22,5)15-25(33)27(20)28/h17,19-24,26-27,32H,6-16H2,1-5H3/t17-,19-,20-,21+,22-,23-,24-,26-,27+,28-,29+/m0/s1
InChIKeyVAXDWHZZWLOERV-JBROGTAFSA-N
XLogP4.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.70
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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-(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)-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
(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-[(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
(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-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)-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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@@H]1CN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[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-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?
The InChIKey is VAXDWHZZWLOERV-JBROGTAFSA-N. The full InChI is InChI=1S/C29H47NO4/c1-6-17(2)26-16-30(11-12-34-26)23-14-28(4)19(13-24(23)32)7-8-20-22-10-9-21(18(3)31)29(22,5)15-25(33)27(20)28/h17,19-24,26-27,32H,6-16H2,1-5H3/t17-,19-,20-,21+,22-,23-,24-,26-,27+,28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.70 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67761524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).