(1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C20H26N2O6 — CID 44580586

IUPAC(1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C20H26N2O6/c1-11(2)16-14(21(25)26)10-13-12(17(16)22(27)28)6-7-15-19(13,3)8-5-9-20(15,4)18(23)24/h10-11,15H,5-9H2,1-4H3,(H,23,24)/t15-,19-,20-/m1/s1
InChIKeyIQLOISRIXAXOQD-CDHQVMDDSA-N
MW390.44 g/mol
LogP4.72
Rot. Bonds4

About (1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 44580586) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is (1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID44580586
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name(1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C20H26N2O6/c1-11(2)16-14(21(25)26)10-13-12(17(16)22(27)28)6-7-15-19(13,3)8-5-9-20(15,4)18(23)24/h10-11,15H,5-9H2,1-4H3,(H,23,24)/t15-,19-,20-/m1/s1
InChIKeyIQLOISRIXAXOQD-CDHQVMDDSA-N
XLogP4.72
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 44580586) is (1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC(C)c1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is IQLOISRIXAXOQD-CDHQVMDDSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-11(2)16-14(21(25)26)10-13-12(17(16)22(27)28)6-7-15-19(13,3)8-5-9-20(15,4)18(23)24/h10-11,15H,5-9H2,1-4H3,(H,23,24)/t15-,19-,20-/m1/s1.
What are the key properties of (1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 44580586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).