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]nonadecylcarbamic acid

C50H92N2O4 — CID 69118602

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]nonadecylcarbamic 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]nonadecylcarbamic acid (PubChem CID 69118602) has the molecular formula C50H92N2O4 and a molecular weight of 785.30 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]nonadecylcarbamic acid.

Molecular Properties

• Compound Name: 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]nonadecylcarbamic acid
• PubChem CID: 69118602
• Molecular Formula: C50H92N2O4
• Molecular Weight: 785.30 g/mol
• Exact Mass: 784.71
• IUPAC Name: 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]nonadecylcarbamic acid
• SMILES: CCCCCCCCCCCCCCCCCCC(NC(=O)O)C1(C)CCC(C)(C)C(NC(=O)OCC2(C)CCCC3(C)C4CCC(C(C)C)CC4CCC23)C1
• InChI: InChI=1S/C50H92N2O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-43(51-45(53)54)48(6)34-33-47(4,5)44(36-48)52-46(55)56-37-49(7)31-25-32-50(8)41-29-27-39(38(2)3)35-40(41)28-30-42(49)50/h38-44,51H,9-37H2,1-8H3,(H,52,55)(H,53,54)
• InChIKey: OPCJSHFDWAHZJC-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.30
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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]nonadecylcarbamic 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]nonadecylcarbamic acid (CID 69118602) 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]nonadecylcarbamic 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]nonadecylcarbamic 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]nonadecylcarbamic acid is CCCCCCCCCCCCCCCCCCC(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]nonadecylcarbamic acid?

The InChIKey is OPCJSHFDWAHZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H92N2O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-43(51-45(53)54)48(6)34-33-47(4,5)44(36-48)52-46(55)56-37-49(7)31-25-32-50(8)41-29-27-39(38(2)3)35-40(41)28-30-42(49)50/h38-44,51H,9-37H2,1-8H3,(H,52,55)(H,53,54).

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]nonadecylcarbamic 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]nonadecylcarbamic acid has a molecular weight of 785.30 g/mol, XLogP of 14.88, 23 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]nonadecylcarbamic acid is sourced from PubChem (CID 69118602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).