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

C18H20N2O6 — CID 95560675

IUPAC(8S,9S,13R,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c4CC[C@@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H20N2O6/c1-18-7-6-9-10(13(18)4-5-15(18)21)2-3-11-12(9)8-14(19(23)24)17(22)16(11)20(25)26/h8-10,13,22H,2-7H2,1H3/t9-,10-,13-,18+/m0/s1
InChIKeyOUTYSJWUIGIGQH-YJQXOBTOSA-N
MW360.37 g/mol
LogP3.63
Rot. Bonds2

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

(8S,9S,13R,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 95560675) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is (8S,9S,13R,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8S,9S,13R,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID95560675
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name(8S,9S,13R,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c4CC[C@@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H20N2O6/c1-18-7-6-9-10(13(18)4-5-15(18)21)2-3-11-12(9)8-14(19(23)24)17(22)16(11)20(25)26/h8-10,13,22H,2-7H2,1H3/t9-,10-,13-,18+/m0/s1
InChIKeyOUTYSJWUIGIGQH-YJQXOBTOSA-N
XLogP3.63
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde
CID 56682390
(8S,9S,13S,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 92968894
(8S,9R,13R,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 92968895
13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 53462346
(8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22983876
(8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 154246822
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2,4-bis(prop-2-enyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 102312608
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,9R,13S,14R)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 126968552
(8R,9S,13S,14S)-3-hydroxy-13-methyl-4-trimethylsilyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23265589
(8R,9S,13S,14S)-2-dimethylarsanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87793404

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13R,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8S,9S,13R,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 95560675) is (8S,9S,13R,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8S,9S,13R,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8S,9S,13R,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c4CC[C@@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8S,9S,13R,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is OUTYSJWUIGIGQH-YJQXOBTOSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-18-7-6-9-10(13(18)4-5-15(18)21)2-3-11-12(9)8-14(19(23)24)17(22)16(11)20(25)26/h8-10,13,22H,2-7H2,1H3/t9-,10-,13-,18+/m0/s1.
What are the key properties of (8S,9S,13R,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8S,9S,13R,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 360.37 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13R,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 95560675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).