(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dibutylmorpholin-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

C33H55NO4 — CID 10626038

IUPAC(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dibutylmorpholin-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
SMILESCCCCC1(CCCC)CN([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/C33H55NO4/c1-6-8-14-33(15-9-7-2)21-34(16-17-38-33)27-19-31(4)23(18-28(27)36)10-11-24-26-13-12-25(22(3)35)32(26,5)20-29(37)30(24)31/h23-28,30,36H,6-21H2,1-5H3/t23-,24-,25+,26-,27-,28-,30+,31-,32+/m0/s1
InChIKeyREWMMSRDWPLSDM-ZULJPCJZSA-N
MW529.81 g/mol
LogP6.20
Rot. Bonds8

About (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dibutylmorpholin-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-(2,2-dibutylmorpholin-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 10626038) has the molecular formula C33H55NO4 and a molecular weight of 529.81 g/mol. Its IUPAC name is (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dibutylmorpholin-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-(2,2-dibutylmorpholin-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 CID10626038
Molecular FormulaC33H55NO4
Molecular Weight529.81 g/mol
Exact Mass529.41
IUPAC Name(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dibutylmorpholin-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
SMILESCCCCC1(CCCC)CN([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/C33H55NO4/c1-6-8-14-33(15-9-7-2)21-34(16-17-38-33)27-19-31(4)23(18-28(27)36)10-11-24-26-13-12-25(22(3)35)32(26,5)20-29(37)30(24)31/h23-28,30,36H,6-21H2,1-5H3/t23-,24-,25+,26-,27-,28-,30+,31-,32+/m0/s1
InChIKeyREWMMSRDWPLSDM-ZULJPCJZSA-N
XLogP6.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.81
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dibutylmorpholin-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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dibutylmorpholin-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-(2,2-dibutylmorpholin-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 10626038) is (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dibutylmorpholin-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-(2,2-dibutylmorpholin-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-(2,2-dibutylmorpholin-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 CCCCC1(CCCC)CN([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-(2,2-dibutylmorpholin-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 REWMMSRDWPLSDM-ZULJPCJZSA-N. The full InChI is InChI=1S/C33H55NO4/c1-6-8-14-33(15-9-7-2)21-34(16-17-38-33)27-19-31(4)23(18-28(27)36)10-11-24-26-13-12-25(22(3)35)32(26,5)20-29(37)30(24)31/h23-28,30,36H,6-21H2,1-5H3/t23-,24-,25+,26-,27-,28-,30+,31-,32+/m0/s1.
What are the key properties of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dibutylmorpholin-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-(2,2-dibutylmorpholin-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 529.81 g/mol, XLogP of 6.20, 8 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-(2,2-dibutylmorpholin-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 10626038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).