[(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate

C35H53NO2 — CID 163053333

IUPAC[(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
SMILESCC[C@H](CC(C)C)C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C35H53NO2/c1-7-25(19-23(2)3)20-24(4)30-12-13-31-29-11-10-27-21-28(38-33(37)26-9-8-18-36-22-26)14-16-34(27,5)32(29)15-17-35(30,31)6/h8-10,18,22-25,28-32H,7,11-17,19-21H2,1-6H3/t24-,25-,28+,29+,30+,31+,32+,34+,35-/m1/s1
InChIKeyQXFNNZWRLWVWOK-WROVHQPKSA-N
MW519.81 g/mol
LogP9.28
Rot. Bonds8

About [(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate

[(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate (PubChem CID 163053333) has the molecular formula C35H53NO2 and a molecular weight of 519.81 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
PubChem CID163053333
Molecular FormulaC35H53NO2
Molecular Weight519.81 g/mol
Exact Mass519.41
IUPAC Name[(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
SMILESCC[C@H](CC(C)C)C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C35H53NO2/c1-7-25(19-23(2)3)20-24(4)30-12-13-31-29-11-10-27-21-28(38-33(37)26-9-8-18-36-22-26)14-16-34(27,5)32(29)15-17-35(30,31)6/h8-10,18,22-25,28-32H,7,11-17,19-21H2,1-6H3/t24-,25-,28+,29+,30+,31+,32+,34+,35-/m1/s1
InChIKeyQXFNNZWRLWVWOK-WROVHQPKSA-N
XLogP9.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.81
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate with MolForge

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Related Compounds

[(8S,9S,10R,13R,14S,17R)-17-[(2R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
CID 22303556
[(3R,8S,9R,10R,13R,14R,17S)-17-[(2S,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
CID 124901060
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
CID 99565440
[(3S,8S,9S,10S,13S,14S,17S)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 70167439
[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 70167438
[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 53393669
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 99567922
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 139613266
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate;ethane;methanamine
CID 158498256
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chlorobenzoate
CID 124897689
[10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methyl-3-oxopentanoate
CID 169034880
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-ethylbutyl carbonate
CID 67745289

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate?
The IUPAC name of [(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate (CID 163053333) is [(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate?
The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate is CC[C@H](CC(C)C)C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate?
The InChIKey is QXFNNZWRLWVWOK-WROVHQPKSA-N. The full InChI is InChI=1S/C35H53NO2/c1-7-25(19-23(2)3)20-24(4)30-12-13-31-29-11-10-27-21-28(38-33(37)26-9-8-18-36-22-26)14-16-34(27,5)32(29)15-17-35(30,31)6/h8-10,18,22-25,28-32H,7,11-17,19-21H2,1-6H3/t24-,25-,28+,29+,30+,31+,32+,34+,35-/m1/s1.
What are the key properties of [(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate?
[(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate has a molecular weight of 519.81 g/mol, XLogP of 9.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13R,14S,17S)-17-[(2R,4R)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate is sourced from PubChem (CID 163053333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).