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

C28H39N3O2 — CID 24964924

IUPAC(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[3-[4-(3-methylbutyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC(C)CCc1cn(CCC[C@@H]2CC(=O)[C@@]3(C)CC[C@@H]4c5ccc(O)cc5CC[C@H]4[C@H]23)nn1
InChIInChI=1S/C28H39N3O2/c1-18(2)6-8-21-17-31(30-29-21)14-4-5-20-16-26(33)28(3)13-12-24-23-11-9-22(32)15-19(23)7-10-25(24)27(20)28/h9,11,15,17-18,20,24-25,27,32H,4-8,10,12-14,16H2,1-3H3/t20-,24-,25-,27+,28-/m1/s1
InChIKeyQADAISHMRZUOSR-KJNWGMDVSA-N
MW449.64 g/mol
LogP5.70
Rot. Bonds7

About (8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[3-[4-(3-methylbutyl)triazol-1-yl]propyl]-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-[3-[4-(3-methylbutyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 24964924) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is (8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[3-[4-(3-methylbutyl)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,15R)-3-hydroxy-13-methyl-15-[3-[4-(3-methylbutyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID24964924
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[3-[4-(3-methylbutyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC(C)CCc1cn(CCC[C@@H]2CC(=O)[C@@]3(C)CC[C@@H]4c5ccc(O)cc5CC[C@H]4[C@H]23)nn1
InChIInChI=1S/C28H39N3O2/c1-18(2)6-8-21-17-31(30-29-21)14-4-5-20-16-26(33)28(3)13-12-24-23-11-9-22(32)15-19(23)7-10-25(24)27(20)28/h9,11,15,17-18,20,24-25,27,32H,4-8,10,12-14,16H2,1-3H3/t20-,24-,25-,27+,28-/m1/s1
InChIKeyQADAISHMRZUOSR-KJNWGMDVSA-N
XLogP5.70
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 69045149
(8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59742771
(8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 24964564
(8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 24963844
(8R,9S,13S,14S,15R)-15-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 24963846
(8R,9S,13S,14S,15R)-15-(3-aminopropyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 67523059
(8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 71067280
N-benzyl-4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 143047577
propan-2-yl 6-[(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanoate
CID 66623821
(8R,9S,13S,14R,15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
CID 71271315
4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 129073709

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[3-[4-(3-methylbutyl)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,15R)-3-hydroxy-13-methyl-15-[3-[4-(3-methylbutyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 24964924) is (8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[3-[4-(3-methylbutyl)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,15R)-3-hydroxy-13-methyl-15-[3-[4-(3-methylbutyl)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,15R)-3-hydroxy-13-methyl-15-[3-[4-(3-methylbutyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CC(C)CCc1cn(CCC[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-[3-[4-(3-methylbutyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is QADAISHMRZUOSR-KJNWGMDVSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-18(2)6-8-21-17-31(30-29-21)14-4-5-20-16-26(33)28(3)13-12-24-23-11-9-22(32)15-19(23)7-10-25(24)27(20)28/h9,11,15,17-18,20,24-25,27,32H,4-8,10,12-14,16H2,1-3H3/t20-,24-,25-,27+,28-/m1/s1.
What are the key properties of (8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[3-[4-(3-methylbutyl)triazol-1-yl]propyl]-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-[3-[4-(3-methylbutyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 449.64 g/mol, XLogP of 5.70, 7 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-[3-[4-(3-methylbutyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 24964924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).