1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid

C36H64N2O4 — CID 69118399

IUPAC1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid
SMILESCCCCC(NC(=O)O)C1(C)CCC(C)(C)C(NC(=O)OCC2(C)CCCC3(C)C4CCC(C(C)C)CC4CCC23)C1
InChIInChI=1S/C36H64N2O4/c1-9-10-12-29(37-31(39)40)34(6)20-19-33(4,5)30(22-34)38-32(41)42-23-35(7)17-11-18-36(8)27-15-13-25(24(2)3)21-26(27)14-16-28(35)36/h24-30,37H,9-23H2,1-8H3,(H,38,41)(H,39,40)
InChIKeyMPARQGJBDNQQQO-UHFFFAOYSA-N
MW588.92 g/mol
LogP9.42
Rot. Bonds9

About 1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid

1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid (PubChem CID 69118399) has the molecular formula C36H64N2O4 and a molecular weight of 588.92 g/mol. Its IUPAC name is 1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid.

Molecular Properties

Compound Name1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid
PubChem CID69118399
Molecular FormulaC36H64N2O4
Molecular Weight588.92 g/mol
Exact Mass588.49
IUPAC Name1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid
SMILESCCCCC(NC(=O)O)C1(C)CCC(C)(C)C(NC(=O)OCC2(C)CCCC3(C)C4CCC(C(C)C)CC4CCC23)C1
InChIInChI=1S/C36H64N2O4/c1-9-10-12-29(37-31(39)40)34(6)20-19-33(4,5)30(22-34)38-32(41)42-23-35(7)17-11-18-36(8)27-15-13-25(24(2)3)21-26(27)14-16-28(35)36/h24-30,37H,9-23H2,1-8H3,(H,38,41)(H,39,40)
InChIKeyMPARQGJBDNQQQO-UHFFFAOYSA-N
XLogP9.42
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.92
LogP ≤ 59.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid?
The IUPAC name of 1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid (CID 69118399) is 1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid.
What is the SMILES notation for 1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid?
The canonical SMILES for 1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid is CCCCC(NC(=O)O)C1(C)CCC(C)(C)C(NC(=O)OCC2(C)CCCC3(C)C4CCC(C(C)C)CC4CCC23)C1.
What is the InChIKey of 1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid?
The InChIKey is MPARQGJBDNQQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N2O4/c1-9-10-12-29(37-31(39)40)34(6)20-19-33(4,5)30(22-34)38-32(41)42-23-35(7)17-11-18-36(8)27-15-13-25(24(2)3)21-26(27)14-16-28(35)36/h24-30,37H,9-23H2,1-8H3,(H,38,41)(H,39,40).
What are the key properties of 1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid?
1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid has a molecular weight of 588.92 g/mol, XLogP of 9.42, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid is sourced from PubChem (CID 69118399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).