(8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C19H27NO3 — CID 154095388

IUPAC(8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC([N+](=O)[O-])[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H27NO3/c1-18-8-6-15-14(17(18)16(7-9-18)20(22)23)4-3-12-11-13(21)5-10-19(12,15)2/h11,14-17H,3-10H2,1-2H3/t14-,15+,16?,17-,18-,19+/m1/s1
InChIKeyPKJYALQKBGAZRH-QAUIRVFTSA-N
MW317.43 g/mol
LogP4.16
Rot. Bonds1

About (8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 154095388) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID154095388
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC([N+](=O)[O-])[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H27NO3/c1-18-8-6-15-14(17(18)16(7-9-18)20(22)23)4-3-12-11-13(21)5-10-19(12,15)2/h11,14-17H,3-10H2,1-2H3/t14-,15+,16?,17-,18-,19+/m1/s1
InChIKeyPKJYALQKBGAZRH-QAUIRVFTSA-N
XLogP4.16
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9R,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 57440560
(7S,11R)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6,14-dione
CID 143801849
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8R,9S,10R,13S,14S,17S)-15,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159228833
acetaldehyde;10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 142955300
(8R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53477676
(8R,9S,10R,13S,14S,15R,17S)-17-hydroxy-10,13,15-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 18655913
[(9S,10R,13S,14S)-10-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl nitrate
CID 10020589
(10S,13R,17E)-17-ethylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 118179615
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(10R,13S,17Z)-17-ethylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 58830757

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 154095388) is (8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@@]12CCC([N+](=O)[O-])[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is PKJYALQKBGAZRH-QAUIRVFTSA-N. The full InChI is InChI=1S/C19H27NO3/c1-18-8-6-15-14(17(18)16(7-9-18)20(22)23)4-3-12-11-13(21)5-10-19(12,15)2/h11,14-17H,3-10H2,1-2H3/t14-,15+,16?,17-,18-,19+/m1/s1.
What are the key properties of (8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 317.43 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13R,14S)-10,13-dimethyl-15-nitro-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 154095388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).