[17-(5-methylhexyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(2,3-dimethoxypropylamino)-2-oxoethyl]-N-[3-[[6-hydroxy-2-(oxan-2-yl)hexanoyl]amino]propyl]carbamate

C46H79N3O8 — CID 118134912

About [17-(5-methylhexyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(2,3-dimethoxypropylamino)-2-oxoethyl]-N-[3-[[6-hydroxy-2-(oxan-2-yl)hexanoyl]amino]propyl]carbamate

[17-(5-methylhexyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(2,3-dimethoxypropylamino)-2-oxoethyl]-N-[3-[[6-hydroxy-2-(oxan-2-yl)hexanoyl]amino]propyl]carbamate (PubChem CID 118134912) has the molecular formula C46H79N3O8 and a molecular weight of 802.15 g/mol. Its IUPAC name is [17-(5-methylhexyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(2,3-dimethoxypropylamino)-2-oxoethyl]-N-[3-[[6-hydroxy-2-(oxan-2-yl)hexanoyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: [17-(5-methylhexyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(2,3-dimethoxypropylamino)-2-oxoethyl]-N-[3-[[6-hydroxy-2-(oxan-2-yl)hexanoyl]amino]propyl]carbamate
• PubChem CID: 118134912
• Molecular Formula: C46H79N3O8
• Molecular Weight: 802.15 g/mol
• Exact Mass: 801.59
• IUPAC Name: [17-(5-methylhexyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(2,3-dimethoxypropylamino)-2-oxoethyl]-N-[3-[[6-hydroxy-2-(oxan-2-yl)hexanoyl]amino]propyl]carbamate
• SMILES: COCC(CNC(=O)CN(CCCNC(=O)C(CCCCO)C1CCCCO1)C(=O)OC1CCC2C(=CCC3C2CCC2C(CCCCC(C)C)CCC23)C1)OC
• InChI: InChI=1S/C46H79N3O8/c1-32(2)12-5-6-13-33-16-19-39-37(33)22-23-40-38-21-18-35(28-34(38)17-20-41(39)40)57-46(53)49(30-44(51)48-29-36(55-4)31-54-3)25-11-24-47-45(52)42(14-7-9-26-50)43-15-8-10-27-56-43/h17,32-33,35-43,50H,5-16,18-31H2,1-4H3,(H,47,52)(H,48,51)
• InChIKey: ZXZQWBNZVUHYMX-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.15
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-(5-methylhexyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(2,3-dimethoxypropylamino)-2-oxoethyl]-N-[3-[[6-hydroxy-2-(oxan-2-yl)hexanoyl]amino]propyl]carbamate?

The IUPAC name of [17-(5-methylhexyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(2,3-dimethoxypropylamino)-2-oxoethyl]-N-[3-[[6-hydroxy-2-(oxan-2-yl)hexanoyl]amino]propyl]carbamate (CID 118134912) is [17-(5-methylhexyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(2,3-dimethoxypropylamino)-2-oxoethyl]-N-[3-[[6-hydroxy-2-(oxan-2-yl)hexanoyl]amino]propyl]carbamate.

What is the SMILES notation for [17-(5-methylhexyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(2,3-dimethoxypropylamino)-2-oxoethyl]-N-[3-[[6-hydroxy-2-(oxan-2-yl)hexanoyl]amino]propyl]carbamate?

The canonical SMILES for [17-(5-methylhexyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(2,3-dimethoxypropylamino)-2-oxoethyl]-N-[3-[[6-hydroxy-2-(oxan-2-yl)hexanoyl]amino]propyl]carbamate is COCC(CNC(=O)CN(CCCNC(=O)C(CCCCO)C1CCCCO1)C(=O)OC1CCC2C(=CCC3C2CCC2C(CCCCC(C)C)CCC23)C1)OC.

What is the InChIKey of [17-(5-methylhexyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(2,3-dimethoxypropylamino)-2-oxoethyl]-N-[3-[[6-hydroxy-2-(oxan-2-yl)hexanoyl]amino]propyl]carbamate?

The InChIKey is ZXZQWBNZVUHYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H79N3O8/c1-32(2)12-5-6-13-33-16-19-39-37(33)22-23-40-38-21-18-35(28-34(38)17-20-41(39)40)57-46(53)49(30-44(51)48-29-36(55-4)31-54-3)25-11-24-47-45(52)42(14-7-9-26-50)43-15-8-10-27-56-43/h17,32-33,35-43,50H,5-16,18-31H2,1-4H3,(H,47,52)(H,48,51).

What are the key properties of [17-(5-methylhexyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(2,3-dimethoxypropylamino)-2-oxoethyl]-N-[3-[[6-hydroxy-2-(oxan-2-yl)hexanoyl]amino]propyl]carbamate?

[17-(5-methylhexyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(2,3-dimethoxypropylamino)-2-oxoethyl]-N-[3-[[6-hydroxy-2-(oxan-2-yl)hexanoyl]amino]propyl]carbamate has a molecular weight of 802.15 g/mol, XLogP of 7.44, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(5-methylhexyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(2,3-dimethoxypropylamino)-2-oxoethyl]-N-[3-[[6-hydroxy-2-(oxan-2-yl)hexanoyl]amino]propyl]carbamate is sourced from PubChem (CID 118134912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).