(8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C19H31NO2 — CID 175807099

IUPAC(8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CCCCC1CC[C@H]1[C@@H]3CCC[C@@]3(C[N+](=O)[O-])CC[C@@H]12
InChIInChI=1S/C19H31NO2/c1-18-10-3-2-5-14(18)7-8-15-16(18)9-12-19(13-20(21)22)11-4-6-17(15)19/h14-17H,2-13H2,1H3/t14?,15-,16+,17+,18+,19+/m1/s1
InChIKeyJVNIOLAUFOQJHB-AQHULBSLSA-N
MW305.46 g/mol
LogP5.07
Rot. Bonds2

About (8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 175807099) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is (8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID175807099
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name(8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CCCCC1CC[C@H]1[C@@H]3CCC[C@@]3(C[N+](=O)[O-])CC[C@@H]12
InChIInChI=1S/C19H31NO2/c1-18-10-3-2-5-14(18)7-8-15-16(18)9-12-19(13-20(21)22)11-4-6-17(15)19/h14-17H,2-13H2,1H3/t14?,15-,16+,17+,18+,19+/m1/s1
InChIKeyJVNIOLAUFOQJHB-AQHULBSLSA-N
XLogP5.07
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;methane
CID 159071348
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;molecular hydrogen
CID 174862929
(5b,11a-dimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methanol;prop-1-ene
CID 143591302
(8S,9S,10S,13R,14S,17S)-17-(2-deuterioethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 175705934
(1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 173088711
(5S,10R,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 142981610
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 175807099) is (8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C[C@]12CCCCC1CC[C@H]1[C@@H]3CCC[C@@]3(C[N+](=O)[O-])CC[C@@H]12.
What is the InChIKey of (8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is JVNIOLAUFOQJHB-AQHULBSLSA-N. The full InChI is InChI=1S/C19H31NO2/c1-18-10-3-2-5-14(18)7-8-15-16(18)9-12-19(13-20(21)22)11-4-6-17(15)19/h14-17H,2-13H2,1H3/t14?,15-,16+,17+,18+,19+/m1/s1.
What are the key properties of (8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 305.46 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 175807099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).