N-octyl-N-[(4R)-4-[(3R,7R,9S,12S,14S)-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]prop-2-enamide

C44H82N4O4 — CID 130420681

About N-octyl-N-[(4R)-4-[(3R,7R,9S,12S,14S)-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]prop-2-enamide

N-octyl-N-[(4R)-4-[(3R,7R,9S,12S,14S)-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]prop-2-enamide (PubChem CID 130420681) has the molecular formula C44H82N4O4 and a molecular weight of 731.16 g/mol. Its IUPAC name is N-octyl-N-[(4R)-4-[(3R,7R,9S,12S,14S)-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]prop-2-enamide.

Molecular Properties

• Compound Name: N-octyl-N-[(4R)-4-[(3R,7R,9S,12S,14S)-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]prop-2-enamide
• PubChem CID: 130420681
• Molecular Formula: C44H82N4O4
• Molecular Weight: 731.16 g/mol
• Exact Mass: 730.63
• IUPAC Name: N-octyl-N-[(4R)-4-[(3R,7R,9S,12S,14S)-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]prop-2-enamide
• SMILES: C=CC(=O)N(CCCCCCCC)CCC[C@@H](C)C1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CCC4(C)[C@H]3C[C@H](OCCCN)C12C
• InChI: InChI=1S/C44H82N4O4/c1-6-8-9-10-11-12-25-48(41(49)7-2)26-13-17-33(3)36-18-19-37-42-38(32-40(44(36,37)5)52-29-16-24-47)43(4)21-20-35(50-27-14-22-45)30-34(43)31-39(42)51-28-15-23-46/h7,33-40,42H,2,6,8-32,45-47H2,1,3-5H3/t33-,34?,35-,36?,37+,38+,39?,40+,42?,43?,44?/m1/s1
• InChIKey: QVUBKOQAWSUKEK-JQXJBPAGSA-N
• XLogP: 7.86
• TPSA: 126.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.16
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-octyl-N-[(4R)-4-[(3R,7R,9S,12S,14S)-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]prop-2-enamide?

The IUPAC name of N-octyl-N-[(4R)-4-[(3R,7R,9S,12S,14S)-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]prop-2-enamide (CID 130420681) is N-octyl-N-[(4R)-4-[(3R,7R,9S,12S,14S)-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]prop-2-enamide.

What is the SMILES notation for N-octyl-N-[(4R)-4-[(3R,7R,9S,12S,14S)-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]prop-2-enamide?

The canonical SMILES for N-octyl-N-[(4R)-4-[(3R,7R,9S,12S,14S)-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]prop-2-enamide is C=CC(=O)N(CCCCCCCC)CCC[C@@H](C)C1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CCC4(C)[C@H]3C[C@H](OCCCN)C12C.

What is the InChIKey of N-octyl-N-[(4R)-4-[(3R,7R,9S,12S,14S)-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]prop-2-enamide?

The InChIKey is QVUBKOQAWSUKEK-JQXJBPAGSA-N. The full InChI is InChI=1S/C44H82N4O4/c1-6-8-9-10-11-12-25-48(41(49)7-2)26-13-17-33(3)36-18-19-37-42-38(32-40(44(36,37)5)52-29-16-24-47)43(4)21-20-35(50-27-14-22-45)30-34(43)31-39(42)51-28-15-23-46/h7,33-40,42H,2,6,8-32,45-47H2,1,3-5H3/t33-,34?,35-,36?,37+,38+,39?,40+,42?,43?,44?/m1/s1.

What are the key properties of N-octyl-N-[(4R)-4-[(3R,7R,9S,12S,14S)-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]prop-2-enamide?

N-octyl-N-[(4R)-4-[(3R,7R,9S,12S,14S)-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]prop-2-enamide has a molecular weight of 731.16 g/mol, XLogP of 7.86, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-octyl-N-[(4R)-4-[(3R,7R,9S,12S,14S)-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]prop-2-enamide is sourced from PubChem (CID 130420681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).