10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one

C25H33N3O2S — CID 143830340

IUPAC10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one
SMILESCC12CCC(=O)C=C1CCC1C2C2(CC2)CC2(C)C(C(=O)CSc3cn[nH]n3)CCC12
InChIInChI=1S/C25H33N3O2S/c1-23-8-7-16(29)11-15(23)3-4-17-18-5-6-19(20(30)13-31-21-12-26-28-27-21)24(18,2)14-25(9-10-25)22(17)23/h11-12,17-19,22H,3-10,13-14H2,1-2H3,(H,26,27,28)
InChIKeyLNLIZZUINNSURB-UHFFFAOYSA-N
MW439.63 g/mol
LogP5.00
Rot. Bonds4

About 10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one

10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one (PubChem CID 143830340) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is 10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one
PubChem CID143830340
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC Name10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one
SMILESCC12CCC(=O)C=C1CCC1C2C2(CC2)CC2(C)C(C(=O)CSc3cn[nH]n3)CCC12
InChIInChI=1S/C25H33N3O2S/c1-23-8-7-16(29)11-15(23)3-4-17-18-5-6-19(20(30)13-31-21-12-26-28-27-21)24(18,2)14-25(9-10-25)22(17)23/h11-12,17-19,22H,3-10,13-14H2,1-2H3,(H,26,27,28)
InChIKeyLNLIZZUINNSURB-UHFFFAOYSA-N
XLogP5.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one with MolForge

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Launch Full Analysis

Related Compounds

(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 58480536
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
11-hydroxy-10,11,13-trimethyl-17-prop-1-en-2-yl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 123663298
17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91718151
(8S,9S,10R,13S,14S,17S)-11-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70355241
[2-[(8S,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 969519
(1S,7aR)-7a-methyl-1-(2H-triazol-4-yl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 72721874
[2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hydrogen sulfate
CID 172879917
11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142544668
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one?
The IUPAC name of 10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one (CID 143830340) is 10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one.
What is the SMILES notation for 10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one?
The canonical SMILES for 10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one is CC12CCC(=O)C=C1CCC1C2C2(CC2)CC2(C)C(C(=O)CSc3cn[nH]n3)CCC12.
What is the InChIKey of 10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one?
The InChIKey is LNLIZZUINNSURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-23-8-7-16(29)11-15(23)3-4-17-18-5-6-19(20(30)13-31-21-12-26-28-27-21)24(18,2)14-25(9-10-25)22(17)23/h11-12,17-19,22H,3-10,13-14H2,1-2H3,(H,26,27,28).
What are the key properties of 10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one?
10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one has a molecular weight of 439.63 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-[2-(2H-triazol-4-ylsulfanyl)acetyl]spiro[2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-11,1'-cyclopropane]-3-one is sourced from PubChem (CID 143830340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).