2-[2-sulfanylethyl-[3-[[(4R)-4-[(3R,7R,9S,12S,14S,17R)-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]amino]propyl]amino]ethanethiol

C40H79N5O3S2 — CID 130420678

About 2-[2-sulfanylethyl-[3-[[(4R)-4-[(3R,7R,9S,12S,14S,17R)-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]amino]propyl]amino]ethanethiol

2-[2-sulfanylethyl-[3-[[(4R)-4-[(3R,7R,9S,12S,14S,17R)-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]amino]propyl]amino]ethanethiol (PubChem CID 130420678) has the molecular formula C40H79N5O3S2 and a molecular weight of 742.24 g/mol. Its IUPAC name is 2-[2-sulfanylethyl-[3-[[(4R)-4-[(3R,7R,9S,12S,14S,17R)-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]amino]propyl]amino]ethanethiol.

Molecular Properties

• Compound Name: 2-[2-sulfanylethyl-[3-[[(4R)-4-[(3R,7R,9S,12S,14S,17R)-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]amino]propyl]amino]ethanethiol
• PubChem CID: 130420678
• Molecular Formula: C40H79N5O3S2
• Molecular Weight: 742.24 g/mol
• Exact Mass: 741.56
• IUPAC Name: 2-[2-sulfanylethyl-[3-[[(4R)-4-[(3R,7R,9S,12S,14S,17R)-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]amino]propyl]amino]ethanethiol
• SMILES: C[C@H](CCCNCCCN(CCS)CCS)[C@H]1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CCC4(C)[C@H]3C[C@H](OCCCN)C12C
• InChI: InChI=1S/C40H79N5O3S2/c1-30(9-4-17-44-18-8-19-45(20-25-49)21-26-50)33-10-11-34-38-35(29-37(40(33,34)3)48-24-7-16-43)39(2)13-12-32(46-22-5-14-41)27-31(39)28-36(38)47-23-6-15-42/h30-38,44,49-50H,4-29,41-43H2,1-3H3/t30-,31?,32-,33-,34+,35+,36?,37+,38?,39?,40?/m1/s1
• InChIKey: OHWHPXMEVTYQRV-LPCVJGGBSA-N
• XLogP: 5.62
• TPSA: 121.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.24
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-sulfanylethyl-[3-[[(4R)-4-[(3R,7R,9S,12S,14S,17R)-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]amino]propyl]amino]ethanethiol?

The IUPAC name of 2-[2-sulfanylethyl-[3-[[(4R)-4-[(3R,7R,9S,12S,14S,17R)-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]amino]propyl]amino]ethanethiol (CID 130420678) is 2-[2-sulfanylethyl-[3-[[(4R)-4-[(3R,7R,9S,12S,14S,17R)-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]amino]propyl]amino]ethanethiol.

What is the SMILES notation for 2-[2-sulfanylethyl-[3-[[(4R)-4-[(3R,7R,9S,12S,14S,17R)-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]amino]propyl]amino]ethanethiol?

The canonical SMILES for 2-[2-sulfanylethyl-[3-[[(4R)-4-[(3R,7R,9S,12S,14S,17R)-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]amino]propyl]amino]ethanethiol is C[C@H](CCCNCCCN(CCS)CCS)[C@H]1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CCC4(C)[C@H]3C[C@H](OCCCN)C12C.

What is the InChIKey of 2-[2-sulfanylethyl-[3-[[(4R)-4-[(3R,7R,9S,12S,14S,17R)-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]amino]propyl]amino]ethanethiol?

The InChIKey is OHWHPXMEVTYQRV-LPCVJGGBSA-N. The full InChI is InChI=1S/C40H79N5O3S2/c1-30(9-4-17-44-18-8-19-45(20-25-49)21-26-50)33-10-11-34-38-35(29-37(40(33,34)3)48-24-7-16-43)39(2)13-12-32(46-22-5-14-41)27-31(39)28-36(38)47-23-6-15-42/h30-38,44,49-50H,4-29,41-43H2,1-3H3/t30-,31?,32-,33-,34+,35+,36?,37+,38?,39?,40?/m1/s1.

What are the key properties of 2-[2-sulfanylethyl-[3-[[(4R)-4-[(3R,7R,9S,12S,14S,17R)-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]amino]propyl]amino]ethanethiol?

2-[2-sulfanylethyl-[3-[[(4R)-4-[(3R,7R,9S,12S,14S,17R)-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]amino]propyl]amino]ethanethiol has a molecular weight of 742.24 g/mol, XLogP of 5.62, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-sulfanylethyl-[3-[[(4R)-4-[(3R,7R,9S,12S,14S,17R)-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]amino]propyl]amino]ethanethiol is sourced from PubChem (CID 130420678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).