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

C34H61N3O — CID 142308701

IUPAC4-[[(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
SMILESCC.CCn1cc(CO[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)nn1
InChIInChI=1S/C32H55N3O.C2H6/c1-7-35-20-25(33-34-35)21-36-26-15-17-31(5)24(19-26)11-12-27-29-14-13-28(23(4)10-8-9-22(2)3)32(29,6)18-16-30(27)31;1-2/h20,22-24,26-30H,7-19,21H2,1-6H3;1-2H3/t23-,24?,26+,27?,28-,29?,30?,31+,32-;/m1./s1
InChIKeyVJYCEBWGVUJYTH-VULVUDORSA-N
MW527.88 g/mol
LogP9.33
Rot. Bonds9

About 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

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 (PubChem CID 142308701) has the molecular formula C34H61N3O and a molecular weight of 527.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID142308701
Molecular FormulaC34H61N3O
Molecular Weight527.88 g/mol
Exact Mass527.48
IUPAC Name4-[[(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
SMILESCC.CCn1cc(CO[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)nn1
InChIInChI=1S/C32H55N3O.C2H6/c1-7-35-20-25(33-34-35)21-36-26-15-17-31(5)24(19-26)11-12-27-29-14-13-28(23(4)10-8-9-22(2)3)32(29,6)18-16-30(27)31;1-2/h20,22-24,26-30H,7-19,21H2,1-6H3;1-2H3/t23-,24?,26+,27?,28-,29?,30?,31+,32-;/m1./s1
InChIKeyVJYCEBWGVUJYTH-VULVUDORSA-N
XLogP9.33
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.88
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
[(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,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
(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
(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
(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-[(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
3-[[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;ethane
CID 142066865
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
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[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]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 86658287
[(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
[10,13-dimethyl-17-(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] carbamate
CID 77498179

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCn1cc(CO[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)nn1.
What is the InChIKey of 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?
The InChIKey is VJYCEBWGVUJYTH-VULVUDORSA-N. The full InChI is InChI=1S/C32H55N3O.C2H6/c1-7-35-20-25(33-34-35)21-36-26-15-17-31(5)24(19-26)11-12-27-29-14-13-28(23(4)10-8-9-22(2)3)32(29,6)18-16-30(27)31;1-2/h20,22-24,26-30H,7-19,21H2,1-6H3;1-2H3/t23-,24?,26+,27?,28-,29?,30?,31+,32-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 527.88 g/mol, XLogP of 9.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142308701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).