1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C26H43NO3 — CID 10716882

IUPAC1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCO[C@@H](C)C5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H43NO3/c1-16-15-27(11-12-30-16)23-14-26(4)18(13-24(23)29)5-6-19-21-8-7-20(17(2)28)25(21,3)10-9-22(19)26/h16,18-24,29H,5-15H2,1-4H3/t16-,18-,19-,20+,21-,22-,23-,24-,25+,26-/m0/s1
InChIKeyKGJWHJYOHYZZIH-CGIIVHBOSA-N
MW417.63 g/mol
LogP4.29
Rot. Bonds2

About 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 10716882) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID10716882
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCO[C@@H](C)C5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H43NO3/c1-16-15-27(11-12-30-16)23-14-26(4)18(13-24(23)29)5-6-19-21-8-7-20(17(2)28)25(21,3)10-9-22(19)26/h16,18-24,29H,5-15H2,1-4H3/t16-,18-,19-,20+,21-,22-,23-,24-,25+,26-/m0/s1
InChIKeyKGJWHJYOHYZZIH-CGIIVHBOSA-N
XLogP4.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 10716882) is 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCO[C@@H](C)C5)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is KGJWHJYOHYZZIH-CGIIVHBOSA-N. The full InChI is InChI=1S/C26H43NO3/c1-16-15-27(11-12-30-16)23-14-26(4)18(13-24(23)29)5-6-19-21-8-7-20(17(2)28)25(21,3)10-9-22(19)26/h16,18-24,29H,5-15H2,1-4H3/t16-,18-,19-,20+,21-,22-,23-,24-,25+,26-/m0/s1.
What are the key properties of 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 417.63 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-[(2S)-2-methylmorpholin-4-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 10716882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).