(4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene

C20H29NO2 — CID 11336036

IUPAC(4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESCC(C)c1ccc2c(c1[N+](=O)[O-])CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H29NO2/c1-13(2)14-7-9-16-15(18(14)21(22)23)8-10-17-19(3,4)11-6-12-20(16,17)5/h7,9,13,17H,6,8,10-12H2,1-5H3/t17-,20+/m0/s1
InChIKeyLQGVRMOYOAHJPR-FXAWDEMLSA-N
MW315.46 g/mol
LogP5.75
Rot. Bonds2

About (4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene

(4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene (PubChem CID 11336036) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene.

Molecular Properties

Compound Name(4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
PubChem CID11336036
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESCC(C)c1ccc2c(c1[N+](=O)[O-])CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H29NO2/c1-13(2)14-7-9-16-15(18(14)21(22)23)8-10-17-19(3,4)11-6-12-20(16,17)5/h7,9,13,17H,6,8,10-12H2,1-5H3/t17-,20+/m0/s1
InChIKeyLQGVRMOYOAHJPR-FXAWDEMLSA-N
XLogP5.75
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.46
LogP ≤ 55.75
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 (4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene 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

2-[(1S,4aS,10aS)-8-fluoro-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]acetic acid
CID 145123733
(1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde
CID 24764342
(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol
CID 11075693
(4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 14167541
(4b,8,8-trimethyl-3-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)oxy-trimethylsilane
CID 91743369
(4aS,10aS)-6-[(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 162950406
7-methoxy-6-(2-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 162950405
4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,7-diol
CID 162849911
[(4bS,8aS)-3-[(4bS,8aS)-2-acetyloxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] acetate
CID 162908373
methyl (1R,4aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59314625
(1R,6S)-5,5-dimethyl-10-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-triene
CID 52937074
4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 73189945

Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
The IUPAC name of (4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene (CID 11336036) is (4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene.
What is the SMILES notation for (4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
The canonical SMILES for (4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene is CC(C)c1ccc2c(c1[N+](=O)[O-])CC[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
The InChIKey is LQGVRMOYOAHJPR-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H29NO2/c1-13(2)14-7-9-16-15(18(14)21(22)23)8-10-17-19(3,4)11-6-12-20(16,17)5/h7,9,13,17H,6,8,10-12H2,1-5H3/t17-,20+/m0/s1.
What are the key properties of (4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene?
(4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene has a molecular weight of 315.46 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-1,1,4a-trimethyl-8-nitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene is sourced from PubChem (CID 11336036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).