13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C27H31N3O2 — CID 172874372

IUPAC13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCC12CCC3c4ccc(OCc5ccccc5)cc4CCC3C1CCC2(O)c1cn[nH]n1
InChIInChI=1S/C27H31N3O2/c1-26-13-11-22-21-10-8-20(32-17-18-5-3-2-4-6-18)15-19(21)7-9-23(22)24(26)12-14-27(26,31)25-16-28-30-29-25/h2-6,8,10,15-16,22-24,31H,7,9,11-14,17H2,1H3,(H,28,29,30)
InChIKeyWILNBQOUIDDELX-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.13
Rot. Bonds4

About 13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 172874372) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
PubChem CID172874372
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCC12CCC3c4ccc(OCc5ccccc5)cc4CCC3C1CCC2(O)c1cn[nH]n1
InChIInChI=1S/C27H31N3O2/c1-26-13-11-22-21-10-8-20(32-17-18-5-3-2-4-6-18)15-19(21)7-9-23(22)24(26)12-14-27(26,31)25-16-28-30-29-25/h2-6,8,10,15-16,22-24,31H,7,9,11-14,17H2,1H3,(H,28,29,30)
InChIKeyWILNBQOUIDDELX-UHFFFAOYSA-N
XLogP5.13
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 131700269
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098
(13S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 177290867
2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 22858087
(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 11143846
(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-prop-2-enyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 90892085
1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone
CID 58622091
3-[[(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propan-1-ol
CID 126565127
(8S,9R,13R,14R,17R)-13,17-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 92965418
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
[(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 87396758
(8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 122222087

Frequently Asked Questions

What is the IUPAC name of 13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of 13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 172874372) is 13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for 13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for 13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is CC12CCC3c4ccc(OCc5ccccc5)cc4CCC3C1CCC2(O)c1cn[nH]n1.
What is the InChIKey of 13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is WILNBQOUIDDELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-26-13-11-22-21-10-8-20(32-17-18-5-3-2-4-6-18)15-19(21)7-9-23(22)24(26)12-14-27(26,31)25-16-28-30-29-25/h2-6,8,10,15-16,22-24,31H,7,9,11-14,17H2,1H3,(H,28,29,30).
What are the key properties of 13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 429.56 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 172874372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).