hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(3-aminopropanoyloxy)-3,7-bis(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]pentanoate

C39H71N3O6 — CID 76901707

About hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(3-aminopropanoyloxy)-3,7-bis(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]pentanoate

hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(3-aminopropanoyloxy)-3,7-bis(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]pentanoate (PubChem CID 76901707) has the molecular formula C39H71N3O6 and a molecular weight of 678.01 g/mol. Its IUPAC name is hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(3-aminopropanoyloxy)-3,7-bis(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]pentanoate.

Molecular Properties

• Compound Name: hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(3-aminopropanoyloxy)-3,7-bis(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]pentanoate
• PubChem CID: 76901707
• Molecular Formula: C39H71N3O6
• Molecular Weight: 678.01 g/mol
• Exact Mass: 677.53
• IUPAC Name: hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(3-aminopropanoyloxy)-3,7-bis(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]pentanoate
• SMILES: CCCCCCOC(=O)CC[C@@H](C)[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](OC(=O)CCN)[C@]12C
• InChI: InChI=1S/C39H71N3O6/c1-5-6-7-8-21-47-35(43)14-11-27(2)30-12-13-31-37-32(26-34(39(30,31)4)48-36(44)16-20-42)38(3)17-15-29(45-22-9-18-40)24-28(38)25-33(37)46-23-10-19-41/h27-34,37H,5-26,40-42H2,1-4H3/t27-,28+,29-,30-,31+,32+,33-,34+,37+,38+,39-/m1/s1
• InChIKey: KUUJWRQYWHGEPM-NDCCWQOTSA-N
• XLogP: 6.13
• TPSA: 149.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.01
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
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 hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(3-aminopropanoyloxy)-3,7-bis(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]pentanoate?

The IUPAC name of hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(3-aminopropanoyloxy)-3,7-bis(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]pentanoate (CID 76901707) is hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(3-aminopropanoyloxy)-3,7-bis(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]pentanoate.

What is the SMILES notation for hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(3-aminopropanoyloxy)-3,7-bis(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]pentanoate?

The canonical SMILES for hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(3-aminopropanoyloxy)-3,7-bis(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]pentanoate is CCCCCCOC(=O)CC[C@@H](C)[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](OC(=O)CCN)[C@]12C.

What is the InChIKey of hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(3-aminopropanoyloxy)-3,7-bis(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]pentanoate?

The InChIKey is KUUJWRQYWHGEPM-NDCCWQOTSA-N. The full InChI is InChI=1S/C39H71N3O6/c1-5-6-7-8-21-47-35(43)14-11-27(2)30-12-13-31-37-32(26-34(39(30,31)4)48-36(44)16-20-42)38(3)17-15-29(45-22-9-18-40)24-28(38)25-33(37)46-23-10-19-41/h27-34,37H,5-26,40-42H2,1-4H3/t27-,28+,29-,30-,31+,32+,33-,34+,37+,38+,39-/m1/s1.

What are the key properties of hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(3-aminopropanoyloxy)-3,7-bis(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]pentanoate?

hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(3-aminopropanoyloxy)-3,7-bis(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]pentanoate has a molecular weight of 678.01 g/mol, XLogP of 6.13, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(3-aminopropanoyloxy)-3,7-bis(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]pentanoate is sourced from PubChem (CID 76901707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).