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

C27H37N3O2 — CID 24964207

IUPAC(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC(C)CCc1cn(CC[C@@H]2CC(=O)[C@@]3(C)CC[C@@H]4c5ccc(O)cc5CC[C@H]4[C@H]23)nn1
InChIInChI=1S/C27H37N3O2/c1-17(2)4-6-20-16-30(29-28-20)13-11-19-15-25(32)27(3)12-10-23-22-9-7-21(31)14-18(22)5-8-24(23)26(19)27/h7,9,14,16-17,19,23-24,26,31H,4-6,8,10-13,15H2,1-3H3/t19-,23-,24-,26+,27-/m1/s1
InChIKeyXCXWFUDGOCKFAX-FNWPJALNSA-N
MW435.61 g/mol
LogP5.31
Rot. Bonds6

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

(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 24964207) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is (8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID24964207
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC(C)CCc1cn(CC[C@@H]2CC(=O)[C@@]3(C)CC[C@@H]4c5ccc(O)cc5CC[C@H]4[C@H]23)nn1
InChIInChI=1S/C27H37N3O2/c1-17(2)4-6-20-16-30(29-28-20)13-11-19-15-25(32)27(3)12-10-23-22-9-7-21(31)14-18(22)5-8-24(23)26(19)27/h7,9,14,16-17,19,23-24,26,31H,4-6,8,10-13,15H2,1-3H3/t19-,23-,24-,26+,27-/m1/s1
InChIKeyXCXWFUDGOCKFAX-FNWPJALNSA-N
XLogP5.31
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-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,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 24964207) is (8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-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,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CC(C)CCc1cn(CC[C@@H]2CC(=O)[C@@]3(C)CC[C@@H]4c5ccc(O)cc5CC[C@H]4[C@H]23)nn1.
What is the InChIKey of (8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is XCXWFUDGOCKFAX-FNWPJALNSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-17(2)4-6-20-16-30(29-28-20)13-11-19-15-25(32)27(3)12-10-23-22-9-7-21(31)14-18(22)5-8-24(23)26(19)27/h7,9,14,16-17,19,23-24,26,31H,4-6,8,10-13,15H2,1-3H3/t19-,23-,24-,26+,27-/m1/s1.
What are the key properties of (8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 435.61 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 24964207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).