N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-[(3R,4S,8S,10S,11R,14S,17R)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanamide

C38H72N4O3 — CID 59066008

About N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-[(3R,4S,8S,10S,11R,14S,17R)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanamide

N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-[(3R,4S,8S,10S,11R,14S,17R)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanamide (PubChem CID 59066008) has the molecular formula C38H72N4O3 and a molecular weight of 633.02 g/mol. Its IUPAC name is N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-[(3R,4S,8S,10S,11R,14S,17R)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanamide.

Molecular Properties

• Compound Name: N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-[(3R,4S,8S,10S,11R,14S,17R)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanamide
• PubChem CID: 59066008
• Molecular Formula: C38H72N4O3
• Molecular Weight: 633.02 g/mol
• Exact Mass: 632.56
• IUPAC Name: N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-[(3R,4S,8S,10S,11R,14S,17R)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanamide
• SMILES: CC(C)CCCC(C(=O)NCCCNCCCNCCCN)[C@@H]1CC[C@@]2(C)C1CC(O)C1[C@@]3(C)CC[C@@H](O)[C@@H](C)C3CC[C@@]12C
• InChI: InChI=1S/C38H72N4O3/c1-26(2)11-7-12-29(35(45)42-24-10-23-41-22-9-21-40-20-8-19-39)28-13-17-37(5)31(28)25-33(44)34-36(4)16-15-32(43)27(3)30(36)14-18-38(34,37)6/h26-34,40-41,43-44H,7-25,39H2,1-6H3,(H,42,45)/t27-,28-,29?,30?,31?,32+,33?,34?,36-,37-,38-/m0/s1
• InChIKey: RUVLALFDXHTKMK-XNGHIRQESA-N
• XLogP: 5.48
• TPSA: 119.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.02
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-[(3R,4S,8S,10S,11R,14S,17R)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanamide?

The IUPAC name of N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-[(3R,4S,8S,10S,11R,14S,17R)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanamide (CID 59066008) is N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-[(3R,4S,8S,10S,11R,14S,17R)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanamide.

What is the SMILES notation for N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-[(3R,4S,8S,10S,11R,14S,17R)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanamide?

The canonical SMILES for N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-[(3R,4S,8S,10S,11R,14S,17R)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanamide is CC(C)CCCC(C(=O)NCCCNCCCNCCCN)[C@@H]1CC[C@@]2(C)C1CC(O)C1[C@@]3(C)CC[C@@H](O)[C@@H](C)C3CC[C@@]12C.

What is the InChIKey of N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-[(3R,4S,8S,10S,11R,14S,17R)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanamide?

The InChIKey is RUVLALFDXHTKMK-XNGHIRQESA-N. The full InChI is InChI=1S/C38H72N4O3/c1-26(2)11-7-12-29(35(45)42-24-10-23-41-22-9-21-40-20-8-19-39)28-13-17-37(5)31(28)25-33(44)34-36(4)16-15-32(43)27(3)30(36)14-18-38(34,37)6/h26-34,40-41,43-44H,7-25,39H2,1-6H3,(H,42,45)/t27-,28-,29?,30?,31?,32+,33?,34?,36-,37-,38-/m0/s1.

What are the key properties of N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-[(3R,4S,8S,10S,11R,14S,17R)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanamide?

N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-[(3R,4S,8S,10S,11R,14S,17R)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanamide has a molecular weight of 633.02 g/mol, XLogP of 5.48, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-[(3R,4S,8S,10S,11R,14S,17R)-3,11-dihydroxy-4,8,10,14-tetramethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanamide is sourced from PubChem (CID 59066008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).