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

C29H47NO4 — CID 10719286

IUPAC(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)-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](N5CC(C)(C)OC(C)(C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C29H47NO4/c1-17(31)20-10-11-21-19-9-8-18-12-23(32)22(30-15-26(2,3)34-27(4,5)16-30)13-28(18,6)25(19)24(33)14-29(20,21)7/h18-23,25,32H,8-16H2,1-7H3/t18-,19-,20+,21-,22-,23-,25+,28-,29+/m0/s1
InChIKeyKBWQBATWQAMTNF-RRQWAXLPSA-N
MW473.70 g/mol
LogP4.64
Rot. Bonds2

About (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)-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-3-hydroxy-10,13-dimethyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (PubChem CID 10719286) 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-3-hydroxy-10,13-dimethyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)-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-3-hydroxy-10,13-dimethyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
PubChem CID10719286
Molecular FormulaC29H47NO4
Molecular Weight473.70 g/mol
Exact Mass473.35
IUPAC Name(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)-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](N5CC(C)(C)OC(C)(C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C29H47NO4/c1-17(31)20-10-11-21-19-9-8-18-12-23(32)22(30-15-26(2,3)34-27(4,5)16-30)13-28(18,6)25(19)24(33)14-29(20,21)7/h18-23,25,32H,8-16H2,1-7H3/t18-,19-,20+,21-,22-,23-,25+,28-,29+/m0/s1
InChIKeyKBWQBATWQAMTNF-RRQWAXLPSA-N
XLogP4.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.70
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)-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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)-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-3-hydroxy-10,13-dimethyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (CID 10719286) is (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)-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-3-hydroxy-10,13-dimethyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)-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-3-hydroxy-10,13-dimethyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)-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](N5CC(C)(C)OC(C)(C)C5)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-3-hydroxy-10,13-dimethyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is KBWQBATWQAMTNF-RRQWAXLPSA-N. The full InChI is InChI=1S/C29H47NO4/c1-17(31)20-10-11-21-19-9-8-18-12-23(32)22(30-15-26(2,3)34-27(4,5)16-30)13-28(18,6)25(19)24(33)14-29(20,21)7/h18-23,25,32H,8-16H2,1-7H3/t18-,19-,20+,21-,22-,23-,25+,28-,29+/m0/s1.
What are the key properties of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)-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-3-hydroxy-10,13-dimethyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)-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 4.64, 2 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-3-hydroxy-10,13-dimethyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 10719286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).