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

C22H31NO2 — CID 66623924

IUPAC(8R,9S,13S,14R,15S)-15-(1-aminobutyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCCC(N)[C@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C22H31NO2/c1-3-4-19(23)18-12-20(25)22(2)10-9-16-15-8-6-14(24)11-13(15)5-7-17(16)21(18)22/h6,8,11,16-19,21,24H,3-5,7,9-10,12,23H2,1-2H3/t16-,17-,18-,19?,21-,22-/m1/s1
InChIKeyVSYJYDLEYLKPIC-JPMHMPNQSA-N
MW341.50 g/mol
LogP4.17
Rot. Bonds3

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

(8R,9S,13S,14R,15S)-15-(1-aminobutyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 66623924) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (8R,9S,13S,14R,15S)-15-(1-aminobutyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14R,15S)-15-(1-aminobutyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID66623924
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(8R,9S,13S,14R,15S)-15-(1-aminobutyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCCC(N)[C@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C22H31NO2/c1-3-4-19(23)18-12-20(25)22(2)10-9-16-15-8-6-14(24)11-13(15)5-7-17(16)21(18)22/h6,8,11,16-19,21,24H,3-5,7,9-10,12,23H2,1-2H3/t16-,17-,18-,19?,21-,22-/m1/s1
InChIKeyVSYJYDLEYLKPIC-JPMHMPNQSA-N
XLogP4.17
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 144765022
(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
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 22967916
1-amino-3-[4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea
CID 143047643
butanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
CID 143077894
(8S)-15-hydroxy-8-methyltetracyclo[9.8.0.02,8.012,17]nonadeca-12(17),13,15-trien-7-one
CID 58592182
(8R,9S,13S,14S,15S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 175675620
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 66850379
(8R,9R,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893684

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14R,15S)-15-(1-aminobutyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14R,15S)-15-(1-aminobutyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 66623924) is (8R,9S,13S,14R,15S)-15-(1-aminobutyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14R,15S)-15-(1-aminobutyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14R,15S)-15-(1-aminobutyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CCCC(N)[C@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]12.
What is the InChIKey of (8R,9S,13S,14R,15S)-15-(1-aminobutyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is VSYJYDLEYLKPIC-JPMHMPNQSA-N. The full InChI is InChI=1S/C22H31NO2/c1-3-4-19(23)18-12-20(25)22(2)10-9-16-15-8-6-14(24)11-13(15)5-7-17(16)21(18)22/h6,8,11,16-19,21,24H,3-5,7,9-10,12,23H2,1-2H3/t16-,17-,18-,19?,21-,22-/m1/s1.
What are the key properties of (8R,9S,13S,14R,15S)-15-(1-aminobutyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14R,15S)-15-(1-aminobutyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 341.50 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14R,15S)-15-(1-aminobutyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 66623924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).