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

C27H42N4O3 — CID 69462182

IUPAC1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-morpholin-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESC[C@]12C[C@H](C3CNCCO3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn3cncn3)CC[C@@H]12
InChIInChI=1S/C27H42N4O3/c1-26-8-7-21-18(20(26)5-6-22(26)24(33)14-31-16-29-15-30-31)4-3-17-11-23(32)19(12-27(17,21)2)25-13-28-9-10-34-25/h15-23,25,28,32H,3-14H2,1-2H3/t17-,18-,19-,20-,21-,22+,23-,25?,26-,27-/m0/s1
InChIKeyNPQQNVAHAGSQCW-NPSNWNBQSA-N
MW470.66 g/mol
LogP3.08
Rot. Bonds4

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

1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-morpholin-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 69462182) has the molecular formula C27H42N4O3 and a molecular weight of 470.66 g/mol. Its IUPAC name is 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-morpholin-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-morpholin-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID69462182
Molecular FormulaC27H42N4O3
Molecular Weight470.66 g/mol
Exact Mass470.33
IUPAC Name1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-morpholin-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESC[C@]12C[C@H](C3CNCCO3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn3cncn3)CC[C@@H]12
InChIInChI=1S/C27H42N4O3/c1-26-8-7-21-18(20(26)5-6-22(26)24(33)14-31-16-29-15-30-31)4-3-17-11-23(32)19(12-27(17,21)2)25-13-28-9-10-34-25/h15-23,25,28,32H,3-14H2,1-2H3/t17-,18-,19-,20-,21-,22+,23-,25?,26-,27-/m0/s1
InChIKeyNPQQNVAHAGSQCW-NPSNWNBQSA-N
XLogP3.08
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-morpholin-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-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-morpholin-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-morpholin-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 69462182) is 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-morpholin-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-morpholin-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-morpholin-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone is C[C@]12C[C@H](C3CNCCO3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn3cncn3)CC[C@@H]12.
What is the InChIKey of 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-morpholin-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is NPQQNVAHAGSQCW-NPSNWNBQSA-N. The full InChI is InChI=1S/C27H42N4O3/c1-26-8-7-21-18(20(26)5-6-22(26)24(33)14-31-16-29-15-30-31)4-3-17-11-23(32)19(12-27(17,21)2)25-13-28-9-10-34-25/h15-23,25,28,32H,3-14H2,1-2H3/t17-,18-,19-,20-,21-,22+,23-,25?,26-,27-/m0/s1.
What are the key properties of 1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-morpholin-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2-morpholin-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 470.66 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-morpholin-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 69462182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).