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

C29H47NO4 — CID 10790675

IUPAC(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-[(2R)-2-(2-methylpropyl)morpholin-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](N5CCO[C@H](CC(C)C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C29H47NO4/c1-17(2)12-20-16-30(10-11-34-20)24-14-28(4)19(13-25(24)32)6-7-21-23-9-8-22(18(3)31)29(23,5)15-26(33)27(21)28/h17,19-25,27,32H,6-16H2,1-5H3/t19-,20+,21-,22+,23-,24-,25-,27+,28-,29+/m0/s1
InChIKeyYOKQMZJLFOKDNR-ZUTQPGFFSA-N
MW473.70 g/mol
LogP4.50
Rot. Bonds4

About (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-[(2R)-2-(2-methylpropyl)morpholin-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-[(2R)-2-(2-methylpropyl)morpholin-4-yl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (PubChem CID 10790675) 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-[(2R)-2-(2-methylpropyl)morpholin-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-[(2R)-2-(2-methylpropyl)morpholin-4-yl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
PubChem CID10790675
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-[(2R)-2-(2-methylpropyl)morpholin-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](N5CCO[C@H](CC(C)C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C29H47NO4/c1-17(2)12-20-16-30(10-11-34-20)24-14-28(4)19(13-25(24)32)6-7-21-23-9-8-22(18(3)31)29(23,5)15-26(33)27(21)28/h17,19-25,27,32H,6-16H2,1-5H3/t19-,20+,21-,22+,23-,24-,25-,27+,28-,29+/m0/s1
InChIKeyYOKQMZJLFOKDNR-ZUTQPGFFSA-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-3-hydroxy-10,13-dimethyl-2-[(2R)-2-(2-methylpropyl)morpholin-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-[(2R)-2-(2-methylpropyl)morpholin-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-[(2R)-2-(2-methylpropyl)morpholin-4-yl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (CID 10790675) is (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-[(2R)-2-(2-methylpropyl)morpholin-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-[(2R)-2-(2-methylpropyl)morpholin-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-[(2R)-2-(2-methylpropyl)morpholin-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](N5CCO[C@H](CC(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-[(2R)-2-(2-methylpropyl)morpholin-4-yl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is YOKQMZJLFOKDNR-ZUTQPGFFSA-N. The full InChI is InChI=1S/C29H47NO4/c1-17(2)12-20-16-30(10-11-34-20)24-14-28(4)19(13-25(24)32)6-7-21-23-9-8-22(18(3)31)29(23,5)15-26(33)27(21)28/h17,19-25,27,32H,6-16H2,1-5H3/t19-,20+,21-,22+,23-,24-,25-,27+,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-[(2R)-2-(2-methylpropyl)morpholin-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-[(2R)-2-(2-methylpropyl)morpholin-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 4.50, 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-3-hydroxy-10,13-dimethyl-2-[(2R)-2-(2-methylpropyl)morpholin-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 10790675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).