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

C47H81N3O2 — CID 141065756

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

(4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-heptadecylpentanamide (PubChem CID 141065756) has the molecular formula C47H81N3O2 and a molecular weight of 720.18 g/mol. Its IUPAC name is (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-heptadecylpentanamide.

Molecular Properties

• Compound Name: (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-heptadecylpentanamide
• PubChem CID: 141065756
• Molecular Formula: C47H81N3O2
• Molecular Weight: 720.18 g/mol
• Exact Mass: 719.63
• IUPAC Name: (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-heptadecylpentanamide
• SMILES: CCCCCCCCCCCCCCCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Oc5ccc(N)cc5N)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C47H81N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-50-45(51)27-20-35(2)40-24-25-41-39-23-21-36-33-38(52-44-26-22-37(48)34-43(44)49)28-30-46(36,3)42(39)29-31-47(40,41)4/h22,26,34-36,38-42H,5-21,23-25,27-33,48-49H2,1-4H3,(H,50,51)/t35-,36?,38?,39+,40-,41+,42+,46+,47-/m1/s1
• InChIKey: OFTFGSMQPCBSIZ-DQVWPTOUSA-N
• XLogP: 12.66
• TPSA: 90.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.18
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-heptadecylpentanamide (CID 141065756) is (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-heptadecylpentanamide.

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

The canonical SMILES for (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-heptadecylpentanamide is CCCCCCCCCCCCCCCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(Oc5ccc(N)cc5N)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is OFTFGSMQPCBSIZ-DQVWPTOUSA-N. The full InChI is InChI=1S/C47H81N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32-50-45(51)27-20-35(2)40-24-25-41-39-23-21-36-33-38(52-44-26-22-37(48)34-43(44)49)28-30-46(36,3)42(39)29-31-47(40,41)4/h22,26,34-36,38-42H,5-21,23-25,27-33,48-49H2,1-4H3,(H,50,51)/t35-,36?,38?,39+,40-,41+,42+,46+,47-/m1/s1.

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

(4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-heptadecylpentanamide has a molecular weight of 720.18 g/mol, XLogP of 12.66, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(8R,9S,10S,13R,14S,17R)-3-(2,4-diaminophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-heptadecylpentanamide is sourced from PubChem (CID 141065756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).