(4R)-4-[(3S,10S,13S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-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,N-diethylhex-5-ynamide

C38H69N5O — CID 134355969

About (4R)-4-[(3S,10S,13S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-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,N-diethylhex-5-ynamide

(4R)-4-[(3S,10S,13S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-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,N-diethylhex-5-ynamide (PubChem CID 134355969) has the molecular formula C38H69N5O and a molecular weight of 612.00 g/mol. Its IUPAC name is (4R)-4-[(3S,10S,13S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-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,N-diethylhex-5-ynamide.

Molecular Properties

• Compound Name: (4R)-4-[(3S,10S,13S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-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,N-diethylhex-5-ynamide
• PubChem CID: 134355969
• Molecular Formula: C38H69N5O
• Molecular Weight: 612.00 g/mol
• Exact Mass: 611.55
• IUPAC Name: (4R)-4-[(3S,10S,13S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-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,N-diethylhex-5-ynamide
• SMILES: C#C[C@H](CCC(=O)N(CC)CC)[C@H]1CCC2C3CCC4C[C@@H](NCCCNCCCNCCCN)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C38H69N5O/c1-6-29(12-17-36(44)43(7-2)8-3)33-15-16-34-32-14-13-30-28-31(18-20-37(30,4)35(32)19-21-38(33,34)5)42-27-11-26-41-25-10-24-40-23-9-22-39/h1,29-35,40-42H,7-28,39H2,2-5H3/t29-,30?,31+,32?,33-,34?,35?,37+,38-/m1/s1
• InChIKey: SGMMSNZFRSTYAF-GAKWTWHGSA-N
• XLogP: 5.81
• TPSA: 82.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.00
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,10S,13S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-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,N-diethylhex-5-ynamide?

The IUPAC name of (4R)-4-[(3S,10S,13S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-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,N-diethylhex-5-ynamide (CID 134355969) is (4R)-4-[(3S,10S,13S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-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,N-diethylhex-5-ynamide.

What is the SMILES notation for (4R)-4-[(3S,10S,13S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-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,N-diethylhex-5-ynamide?

The canonical SMILES for (4R)-4-[(3S,10S,13S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-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,N-diethylhex-5-ynamide is C#C[C@H](CCC(=O)N(CC)CC)[C@H]1CCC2C3CCC4C[C@@H](NCCCNCCCNCCCN)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (4R)-4-[(3S,10S,13S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-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,N-diethylhex-5-ynamide?

The InChIKey is SGMMSNZFRSTYAF-GAKWTWHGSA-N. The full InChI is InChI=1S/C38H69N5O/c1-6-29(12-17-36(44)43(7-2)8-3)33-15-16-34-32-14-13-30-28-31(18-20-37(30,4)35(32)19-21-38(33,34)5)42-27-11-26-41-25-10-24-40-23-9-22-39/h1,29-35,40-42H,7-28,39H2,2-5H3/t29-,30?,31+,32?,33-,34?,35?,37+,38-/m1/s1.

What are the key properties of (4R)-4-[(3S,10S,13S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-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,N-diethylhex-5-ynamide?

(4R)-4-[(3S,10S,13S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-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,N-diethylhex-5-ynamide has a molecular weight of 612.00 g/mol, XLogP of 5.81, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,10S,13S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-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,N-diethylhex-5-ynamide is sourced from PubChem (CID 134355969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).