[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate

C31H39N3O4 — CID 127049176

IUPAC[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate
SMILESCc1ccc(OCc2cn(CC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]54)C3)nn2)cc1
InChIInChI=1S/C31H39N3O4/c1-20-4-7-23(8-5-20)37-19-22-17-34(33-32-22)18-29(36)38-24-12-14-30(2)21(16-24)6-9-25-26-10-11-28(35)31(26,3)15-13-27(25)30/h4-8,17,24-27H,9-16,18-19H2,1-3H3/t24-,25-,26-,27-,30-,31-/m0/s1
InChIKeyYLGXDGNAZDDRHG-AXOMYGEFSA-N
MW517.67 g/mol
LogP5.61
Rot. Bonds6

About [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate (PubChem CID 127049176) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate
PubChem CID127049176
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Name[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate
SMILESCc1ccc(OCc2cn(CC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]54)C3)nn2)cc1
InChIInChI=1S/C31H39N3O4/c1-20-4-7-23(8-5-20)37-19-22-17-34(33-32-22)18-29(36)38-24-12-14-30(2)21(16-24)6-9-25-26-10-11-28(35)31(26,3)15-13-27(25)30/h4-8,17,24-27H,9-16,18-19H2,1-3H3/t24-,25-,26-,27-,30-,31-/m0/s1
InChIKeyYLGXDGNAZDDRHG-AXOMYGEFSA-N
XLogP5.61
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate (CID 127049176) is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate is Cc1ccc(OCc2cn(CC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]54)C3)nn2)cc1.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate?
The InChIKey is YLGXDGNAZDDRHG-AXOMYGEFSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-20-4-7-23(8-5-20)37-19-22-17-34(33-32-22)18-29(36)38-24-12-14-30(2)21(16-24)6-9-25-26-10-11-28(35)31(26,3)15-13-27(25)30/h4-8,17,24-27H,9-16,18-19H2,1-3H3/t24-,25-,26-,27-,30-,31-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate?
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate has a molecular weight of 517.67 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate is sourced from PubChem (CID 127049176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).