(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C30H35N3O2 — CID 91505535

IUPAC(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCc1ccc(-c2cn(CCCc3cc4c(cc3O)CC[C@@H]3[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]34)nn2)cc1
InChIInChI=1S/C30H35N3O2/c1-19-5-7-20(8-6-19)27-18-33(32-31-27)15-3-4-22-16-25-21(17-28(22)34)9-10-24-23(25)13-14-30(2)26(24)11-12-29(30)35/h5-8,16-18,23-24,26,34H,3-4,9-15H2,1-2H3/t23-,24+,26-,30-/m0/s1
InChIKeySGYILWKQJNWHIM-LWYAIONJSA-N
MW469.63 g/mol
LogP6.02
Rot. Bonds5

About (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 91505535) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID91505535
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCc1ccc(-c2cn(CCCc3cc4c(cc3O)CC[C@@H]3[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]34)nn2)cc1
InChIInChI=1S/C30H35N3O2/c1-19-5-7-20(8-6-19)27-18-33(32-31-27)15-3-4-22-16-25-21(17-28(22)34)9-10-24-23(25)13-14-30(2)26(24)11-12-29(30)35/h5-8,16-18,23-24,26,34H,3-4,9-15H2,1-2H3/t23-,24+,26-,30-/m0/s1
InChIKeySGYILWKQJNWHIM-LWYAIONJSA-N
XLogP6.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 91505535) is (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is Cc1ccc(-c2cn(CCCc3cc4c(cc3O)CC[C@@H]3[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]34)nn2)cc1.
What is the InChIKey of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is SGYILWKQJNWHIM-LWYAIONJSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-19-5-7-20(8-6-19)27-18-33(32-31-27)15-3-4-22-16-25-21(17-28(22)34)9-10-24-23(25)13-14-30(2)26(24)11-12-29(30)35/h5-8,16-18,23-24,26,34H,3-4,9-15H2,1-2H3/t23-,24+,26-,30-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 469.63 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 91505535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).