benzyl N-(3-hydroxypropyl)-N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate

C44H76N4O6 — CID 10865556

About benzyl N-(3-hydroxypropyl)-N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate

benzyl N-(3-hydroxypropyl)-N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate (PubChem CID 10865556) has the molecular formula C44H76N4O6 and a molecular weight of 757.11 g/mol. Its IUPAC name is benzyl N-(3-hydroxypropyl)-N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-(3-hydroxypropyl)-N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate
• PubChem CID: 10865556
• Molecular Formula: C44H76N4O6
• Molecular Weight: 757.11 g/mol
• Exact Mass: 756.58
• IUPAC Name: benzyl N-(3-hydroxypropyl)-N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate
• SMILES: C[C@H](CCCN(CCCO)C(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C
• InChI: InChI=1S/C44H76N4O6/c1-32(12-7-22-48(23-11-24-49)42(50)54-31-33-13-5-4-6-14-33)36-15-16-37-41-38(30-40(44(36,37)3)53-27-10-21-47)43(2)18-17-35(51-25-8-19-45)28-34(43)29-39(41)52-26-9-20-46/h4-6,13-14,32,34-41,49H,7-12,15-31,45-47H2,1-3H3/t32-,34+,35-,36-,37+,38+,39-,40+,41+,43+,44-/m1/s1
• InChIKey: WSLSNYGSBMEPBY-MIVTYVKSSA-N
• XLogP: 6.50
• TPSA: 155.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.11
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-hydroxypropyl)-N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate?

The IUPAC name of benzyl N-(3-hydroxypropyl)-N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate (CID 10865556) is benzyl N-(3-hydroxypropyl)-N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate.

What is the SMILES notation for benzyl N-(3-hydroxypropyl)-N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate?

The canonical SMILES for benzyl N-(3-hydroxypropyl)-N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate is C[C@H](CCCN(CCCO)C(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C.

What is the InChIKey of benzyl N-(3-hydroxypropyl)-N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate?

The InChIKey is WSLSNYGSBMEPBY-MIVTYVKSSA-N. The full InChI is InChI=1S/C44H76N4O6/c1-32(12-7-22-48(23-11-24-49)42(50)54-31-33-13-5-4-6-14-33)36-15-16-37-41-38(30-40(44(36,37)3)53-27-10-21-47)43(2)18-17-35(51-25-8-19-45)28-34(43)29-39(41)52-26-9-20-46/h4-6,13-14,32,34-41,49H,7-12,15-31,45-47H2,1-3H3/t32-,34+,35-,36-,37+,38+,39-,40+,41+,43+,44-/m1/s1.

What are the key properties of benzyl N-(3-hydroxypropyl)-N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate?

benzyl N-(3-hydroxypropyl)-N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate has a molecular weight of 757.11 g/mol, XLogP of 6.50, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-(3-hydroxypropyl)-N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamate is sourced from PubChem (CID 10865556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).