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

C37H65N3O — CID 166839129

IUPAC4-[[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-1-(4,4-dimethylpentyl)triazole
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CCC4C[C@@H](OCc5cn(CCCC(C)(C)C)nn5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C37H65N3O/c1-26(2)11-9-12-27(3)32-15-16-33-31-14-13-28-23-30(17-20-36(28,7)34(31)18-21-37(32,33)8)41-25-29-24-40(39-38-29)22-10-19-35(4,5)6/h24,26-28,30-34H,9-23,25H2,1-8H3/t27-,28?,30+,31?,32?,33?,34?,36+,37-/m1/s1
InChIKeyQHLJRLNUYGPPST-KCZKACJSSA-N
MW567.95 g/mol
LogP10.11
Rot. Bonds11

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

4-[[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-1-(4,4-dimethylpentyl)triazole (PubChem CID 166839129) has the molecular formula C37H65N3O and a molecular weight of 567.95 g/mol. Its IUPAC name is 4-[[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-1-(4,4-dimethylpentyl)triazole.

Molecular Properties

Compound Name4-[[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-1-(4,4-dimethylpentyl)triazole
PubChem CID166839129
Molecular FormulaC37H65N3O
Molecular Weight567.95 g/mol
Exact Mass567.51
IUPAC Name4-[[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-1-(4,4-dimethylpentyl)triazole
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CCC4C[C@@H](OCc5cn(CCCC(C)(C)C)nn5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C37H65N3O/c1-26(2)11-9-12-27(3)32-15-16-33-31-14-13-28-23-30(17-20-36(28,7)34(31)18-21-37(32,33)8)41-25-29-24-40(39-38-29)22-10-19-35(4,5)6/h24,26-28,30-34H,9-23,25H2,1-8H3/t27-,28?,30+,31?,32?,33?,34?,36+,37-/m1/s1
InChIKeyQHLJRLNUYGPPST-KCZKACJSSA-N
XLogP10.11
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.95
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-1-ethyltriazole;ethane
CID 142308701
[(2R,3R,4S,5S,6S)-3,5-dibenzoyloxy-4-[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-[4-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]propoxy]oxan-2-yl]methyl benzoate
CID 86658280
(3S,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 129265240
tert-butyl-[[(3S,10S,13R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 135018535
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triethylsilane
CID 10983949
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 11070582
heptasodium;[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-6-[4-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 57413028
(3S,10S,13R)-3-(3,3-dimethylbut-1-en-2-yloxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 122575695
(3S,5S,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 101367549
(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-octoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 170427414
3-[[(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol
CID 69003250
(3S,5S,8R,9S,10S,13R,14S,17R)-3-hexoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 101367547

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-1-(4,4-dimethylpentyl)triazole?
The IUPAC name of 4-[[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-1-(4,4-dimethylpentyl)triazole (CID 166839129) is 4-[[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-1-(4,4-dimethylpentyl)triazole.
What is the SMILES notation for 4-[[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-1-(4,4-dimethylpentyl)triazole?
The canonical SMILES for 4-[[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-1-(4,4-dimethylpentyl)triazole is CC(C)CCC[C@@H](C)C1CCC2C3CCC4C[C@@H](OCc5cn(CCCC(C)(C)C)nn5)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 4-[[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-1-(4,4-dimethylpentyl)triazole?
The InChIKey is QHLJRLNUYGPPST-KCZKACJSSA-N. The full InChI is InChI=1S/C37H65N3O/c1-26(2)11-9-12-27(3)32-15-16-33-31-14-13-28-23-30(17-20-36(28,7)34(31)18-21-37(32,33)8)41-25-29-24-40(39-38-29)22-10-19-35(4,5)6/h24,26-28,30-34H,9-23,25H2,1-8H3/t27-,28?,30+,31?,32?,33?,34?,36+,37-/m1/s1.
What are the key properties of 4-[[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-1-(4,4-dimethylpentyl)triazole?
4-[[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-1-(4,4-dimethylpentyl)triazole has a molecular weight of 567.95 g/mol, XLogP of 10.11, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]-1-(4,4-dimethylpentyl)triazole is sourced from PubChem (CID 166839129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).