octadecyl N-[[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]methyl]carbamate

C50H92N2O4 — CID 139891642

About octadecyl N-[[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]methyl]carbamate

octadecyl N-[[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]methyl]carbamate (PubChem CID 139891642) has the molecular formula C50H92N2O4 and a molecular weight of 785.30 g/mol. Its IUPAC name is octadecyl N-[[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]methyl]carbamate.

Molecular Properties

• Compound Name: octadecyl N-[[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]methyl]carbamate
• PubChem CID: 139891642
• Molecular Formula: C50H92N2O4
• Molecular Weight: 785.30 g/mol
• Exact Mass: 784.71
• IUPAC Name: octadecyl N-[[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]methyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)NCC1(C)CCC(C)(C)C(NC(=O)OCC2(C)CCCC3(C)C4CCC(C(C)C)CC4CCC23)C1
• InChI: InChI=1S/C50H92N2O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34-55-45(53)51-37-48(6)33-32-47(4,5)44(36-48)52-46(54)56-38-49(7)30-25-31-50(8)42-28-26-40(39(2)3)35-41(42)27-29-43(49)50/h39-44H,9-38H2,1-8H3,(H,51,53)(H,52,54)
• InChIKey: ACUMJNJTFOADJL-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.30
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octadecyl N-[[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]methyl]carbamate?

The IUPAC name of octadecyl N-[[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]methyl]carbamate (CID 139891642) is octadecyl N-[[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]methyl]carbamate.

What is the SMILES notation for octadecyl N-[[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]methyl]carbamate?

The canonical SMILES for octadecyl N-[[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]methyl]carbamate is CCCCCCCCCCCCCCCCCCOC(=O)NCC1(C)CCC(C)(C)C(NC(=O)OCC2(C)CCCC3(C)C4CCC(C(C)C)CC4CCC23)C1.

What is the InChIKey of octadecyl N-[[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]methyl]carbamate?

The InChIKey is ACUMJNJTFOADJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H92N2O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34-55-45(53)51-37-48(6)33-32-47(4,5)44(36-48)52-46(54)56-38-49(7)30-25-31-50(8)42-28-26-40(39(2)3)35-41(42)27-29-43(49)50/h39-44H,9-38H2,1-8H3,(H,51,53)(H,52,54).

What are the key properties of octadecyl N-[[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]methyl]carbamate?

octadecyl N-[[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]methyl]carbamate has a molecular weight of 785.30 g/mol, XLogP of 14.58, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl N-[[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]methyl]carbamate is sourced from PubChem (CID 139891642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).