[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-(10-aminodecylamino)prop-2-enyldisulfanyl]acetate

C42H74N2O2S2 — CID 169146233

About [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-(10-aminodecylamino)prop-2-enyldisulfanyl]acetate

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-(10-aminodecylamino)prop-2-enyldisulfanyl]acetate (PubChem CID 169146233) has the molecular formula C42H74N2O2S2 and a molecular weight of 703.20 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-(10-aminodecylamino)prop-2-enyldisulfanyl]acetate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-(10-aminodecylamino)prop-2-enyldisulfanyl]acetate
• PubChem CID: 169146233
• Molecular Formula: C42H74N2O2S2
• Molecular Weight: 703.20 g/mol
• Exact Mass: 702.52
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-(10-aminodecylamino)prop-2-enyldisulfanyl]acetate
• SMILES: C=C(CSSCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)NCCCCCCCCCCN
• InChI: InChI=1S/C42H74N2O2S2/c1-31(2)16-15-17-32(3)37-20-21-38-36-19-18-34-28-35(22-24-41(34,5)39(36)23-25-42(37,38)6)46-40(45)30-48-47-29-33(4)44-27-14-12-10-8-7-9-11-13-26-43/h18,31-32,35-39,44H,4,7-17,19-30,43H2,1-3,5-6H3/t32-,35+,36+,37-,38+,39+,41+,42-/m1/s1
• InChIKey: MGCLTZBARGASQA-SVQBMZPRSA-N
• XLogP: 11.50
• TPSA: 64.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.20
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-(10-aminodecylamino)prop-2-enyldisulfanyl]acetate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-(10-aminodecylamino)prop-2-enyldisulfanyl]acetate (CID 169146233) is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-(10-aminodecylamino)prop-2-enyldisulfanyl]acetate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-(10-aminodecylamino)prop-2-enyldisulfanyl]acetate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-(10-aminodecylamino)prop-2-enyldisulfanyl]acetate is C=C(CSSCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)NCCCCCCCCCCN.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-(10-aminodecylamino)prop-2-enyldisulfanyl]acetate?

The InChIKey is MGCLTZBARGASQA-SVQBMZPRSA-N. The full InChI is InChI=1S/C42H74N2O2S2/c1-31(2)16-15-17-32(3)37-20-21-38-36-19-18-34-28-35(22-24-41(34,5)39(36)23-25-42(37,38)6)46-40(45)30-48-47-29-33(4)44-27-14-12-10-8-7-9-11-13-26-43/h18,31-32,35-39,44H,4,7-17,19-30,43H2,1-3,5-6H3/t32-,35+,36+,37-,38+,39+,41+,42-/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-(10-aminodecylamino)prop-2-enyldisulfanyl]acetate?

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-(10-aminodecylamino)prop-2-enyldisulfanyl]acetate has a molecular weight of 703.20 g/mol, XLogP of 11.50, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-(10-aminodecylamino)prop-2-enyldisulfanyl]acetate is sourced from PubChem (CID 169146233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).