(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-diethylmorpholin-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 10790676

IUPAC(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-diethylmorpholin-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
SMILESCCC1(CC)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/C29H47NO4/c1-6-29(7-2)17-30(12-13-34-29)23-15-27(4)19(14-24(23)32)8-9-20-22-11-10-21(18(3)31)28(22,5)16-25(33)26(20)27/h19-24,26,32H,6-17H2,1-5H3/t19-,20-,21+,22-,23-,24-,26+,27-,28+/m0/s1
InChIKeySKGRTEMWUXRRIA-MXFKJGIDSA-N
MW473.70 g/mol
LogP4.64
Rot. Bonds4

About (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-diethylmorpholin-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-diethylmorpholin-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 10790676) 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-(2,2-diethylmorpholin-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-diethylmorpholin-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 CID10790676
Molecular FormulaC29H47NO4
Molecular Weight473.70 g/mol
Exact Mass473.35
IUPAC Name(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-diethylmorpholin-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
SMILESCCC1(CC)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/C29H47NO4/c1-6-29(7-2)17-30(12-13-34-29)23-15-27(4)19(14-24(23)32)8-9-20-22-11-10-21(18(3)31)28(22,5)16-25(33)26(20)27/h19-24,26,32H,6-17H2,1-5H3/t19-,20-,21+,22-,23-,24-,26+,27-,28+/m0/s1
InChIKeySKGRTEMWUXRRIA-MXFKJGIDSA-N
XLogP4.64
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 ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Org-21465
CID 9803583
Pregnan-20-one, 21-chloro-3-hydroxy-2-(4-morpholinyl)-, (2b,3a,5a)-
CID 9850026
Pregnan-20-one, 3-hydroxy-2-(4-morpholinyl)-, (2beta,3alpha,5alpha)-
CID 120616
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-[(2R)-2-propylmorpholin-4-yl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 9955872
(2beta,3alpha,5alpha)-3,21-Dihydroxy-2-(2,2-dimethyl-4-morpholinyl)pregnan-20-one
CID 10503609
(2beta,3alpha,5alpha)-21-Bromo-3-hydroxy-2-(4-morpholinyl)pregnan-20-one
CID 10528790
(2beta,3alpha,5alpha)-21-(Acetyloxy)-3-hydroxy-2-(2,2-dimethyl-4-morpholinyl)pregnane-11,20-dione
CID 10529493
(2beta,3alpha,5alpha)-21-(Acetyloxy)-3-hydroxy-2-(2,2-dimethyl-4-morpholinyl)pregnan-20-one
CID 10577010
(2beta,3alpha,5alpha)-21-(Acetylthio)-3-hydroxy-2-(2,2-dimethyl-4-morpholinyl)pregnane-11,20-dione
CID 10577865
[2-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 10600104
(2beta,3alpha,5alpha)-3-Hydroxy-2-(2,2-dimethyl-4-thiomorpholinyl)pregnane-11,20-dione
CID 10623901
(2beta,3alpha,5alpha)-3-Hydroxy-2-(2,2-dibutyl-4-morpholinyl)pregnane-11,20-dione
CID 10626038

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-diethylmorpholin-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-diethylmorpholin-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 10790676) is (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-diethylmorpholin-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-diethylmorpholin-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-diethylmorpholin-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 CCC1(CC)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-diethylmorpholin-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 SKGRTEMWUXRRIA-MXFKJGIDSA-N. The full InChI is InChI=1S/C29H47NO4/c1-6-29(7-2)17-30(12-13-34-29)23-15-27(4)19(14-24(23)32)8-9-20-22-11-10-21(18(3)31)28(22,5)16-25(33)26(20)27/h19-24,26,32H,6-17H2,1-5H3/t19-,20-,21+,22-,23-,24-,26+,27-,28+/m0/s1.
What are the key properties of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-diethylmorpholin-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-diethylmorpholin-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 4.64, 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-(2,2-diethylmorpholin-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 10790676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).