[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

C27H43NO5 — CID 10600104

IUPAC[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
SMILESCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCOCC5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H43NO5/c1-17(29)33-16-25(31)22-7-6-20-19-5-4-18-14-24(30)23(28-10-12-32-13-11-28)15-27(18,3)21(19)8-9-26(20,22)2/h18-24,30H,4-16H2,1-3H3/t18-,19-,20-,21-,22+,23-,24-,26-,27-/m0/s1
InChIKeyUAWHUJKGLMKOAS-DMLBIAJPSA-N
MW461.64 g/mol
LogP3.45
Rot. Bonds4

About [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

[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 (PubChem CID 10600104) has the molecular formula C27H43NO5 and a molecular weight of 461.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID10600104
Molecular FormulaC27H43NO5
Molecular Weight461.64 g/mol
Exact Mass461.31
IUPAC Name[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
SMILESCC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCOCC5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H43NO5/c1-17(29)33-16-25(31)22-7-6-20-19-5-4-18-14-24(30)23(28-10-12-32-13-11-28)15-27(18,3)21(19)8-9-26(20,22)2/h18-24,30H,4-16H2,1-3H3/t18-,19-,20-,21-,22+,23-,24-,26-,27-/m0/s1
InChIKeyUAWHUJKGLMKOAS-DMLBIAJPSA-N
XLogP3.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCOCC5)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [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?
The InChIKey is UAWHUJKGLMKOAS-DMLBIAJPSA-N. The full InChI is InChI=1S/C27H43NO5/c1-17(29)33-16-25(31)22-7-6-20-19-5-4-18-14-24(30)23(28-10-12-32-13-11-28)15-27(18,3)21(19)8-9-26(20,22)2/h18-24,30H,4-16H2,1-3H3/t18-,19-,20-,21-,22+,23-,24-,26-,27-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 461.64 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 10600104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).