(8R,9S,10R,13S,14S,17Z)-10,13-dimethyl-17-(nitromethylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene

C20H29NO2 — CID 70402640

IUPAC(8R,9S,10R,13S,14S,17Z)-10,13-dimethyl-17-(nitromethylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
SMILESC[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C\[N+](=O)[O-])CC[C@@H]12
InChIInChI=1S/C20H29NO2/c1-19-11-4-3-5-14(19)6-8-16-17-9-7-15(13-21(22)23)20(17,2)12-10-18(16)19/h6,13,16-18H,3-5,7-12H2,1-2H3/b15-13-/t16-,17-,18-,19-,20+/m0/s1
InChIKeyFRPJEYICEQXXAX-BUMSCIKOSA-N
MW315.46 g/mol
LogP5.50
Rot. Bonds1

About (8R,9S,10R,13S,14S,17Z)-10,13-dimethyl-17-(nitromethylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene

(8R,9S,10R,13S,14S,17Z)-10,13-dimethyl-17-(nitromethylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 70402640) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17Z)-10,13-dimethyl-17-(nitromethylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17Z)-10,13-dimethyl-17-(nitromethylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
PubChem CID70402640
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(8R,9S,10R,13S,14S,17Z)-10,13-dimethyl-17-(nitromethylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
SMILESC[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C\[N+](=O)[O-])CC[C@@H]12
InChIInChI=1S/C20H29NO2/c1-19-11-4-3-5-14(19)6-8-16-17-9-7-15(13-21(22)23)20(17,2)12-10-18(16)19/h6,13,16-18H,3-5,7-12H2,1-2H3/b15-13-/t16-,17-,18-,19-,20+/m0/s1
InChIKeyFRPJEYICEQXXAX-BUMSCIKOSA-N
XLogP5.50
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17Z)-10,13-dimethyl-17-(nitromethylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

(10aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 142186693
(8R,9S,10R,13R,14S)-13-(2-fluoroethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 68867270
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 69493643
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carbaldehyde
CID 56975095
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;ethane
CID 142920034
(8R,9R,10R,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70359505
(8R,9S,10R,13S,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70359504
methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene
CID 172568185
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951
(8R,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359558
(8R,9R,10R,13S,14S)-10,13,16,16-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69330674
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 129162580

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17Z)-10,13-dimethyl-17-(nitromethylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8R,9S,10R,13S,14S,17Z)-10,13-dimethyl-17-(nitromethylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene (CID 70402640) is (8R,9S,10R,13S,14S,17Z)-10,13-dimethyl-17-(nitromethylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9S,10R,13S,14S,17Z)-10,13-dimethyl-17-(nitromethylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9S,10R,13S,14S,17Z)-10,13-dimethyl-17-(nitromethylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene is C[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C\[N+](=O)[O-])CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S,17Z)-10,13-dimethyl-17-(nitromethylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?
The InChIKey is FRPJEYICEQXXAX-BUMSCIKOSA-N. The full InChI is InChI=1S/C20H29NO2/c1-19-11-4-3-5-14(19)6-8-16-17-9-7-15(13-21(22)23)20(17,2)12-10-18(16)19/h6,13,16-18H,3-5,7-12H2,1-2H3/b15-13-/t16-,17-,18-,19-,20+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17Z)-10,13-dimethyl-17-(nitromethylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?
(8R,9S,10R,13S,14S,17Z)-10,13-dimethyl-17-(nitromethylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 315.46 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17Z)-10,13-dimethyl-17-(nitromethylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 70402640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).