2-[2-[[(3S,10R,13R)-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]oxycarbonylamino]ethyldisulfanyl]ethyl acetate

C34H57NO4S2 — CID 155336913

About 2-[2-[[(3S,10R,13R)-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]oxycarbonylamino]ethyldisulfanyl]ethyl acetate

2-[2-[[(3S,10R,13R)-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]oxycarbonylamino]ethyldisulfanyl]ethyl acetate (PubChem CID 155336913) has the molecular formula C34H57NO4S2 and a molecular weight of 607.97 g/mol. Its IUPAC name is 2-[2-[[(3S,10R,13R)-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]oxycarbonylamino]ethyldisulfanyl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-[[(3S,10R,13R)-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]oxycarbonylamino]ethyldisulfanyl]ethyl acetate
• PubChem CID: 155336913
• Molecular Formula: C34H57NO4S2
• Molecular Weight: 607.97 g/mol
• Exact Mass: 607.37
• IUPAC Name: 2-[2-[[(3S,10R,13R)-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]oxycarbonylamino]ethyldisulfanyl]ethyl acetate
• SMILES: CC(=O)OCCSSCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC([C@H](C)CCCC(C)C)[C@@]4(C)CCC32)C1
• InChI: InChI=1S/C34H57NO4S2/c1-23(2)8-7-9-24(3)29-12-13-30-28-11-10-26-22-27(14-16-33(26,5)31(28)15-17-34(29,30)6)39-32(37)35-18-20-40-41-21-19-38-25(4)36/h10,23-24,27-31H,7-9,11-22H2,1-6H3,(H,35,37)/t24-,27+,28?,29?,30?,31?,33+,34-/m1/s1
• InChIKey: DSLJVNWBELYZSU-UPEAKNPZSA-N
• XLogP: 9.07
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.97
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	1
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 2-[2-[[(3S,10R,13R)-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]oxycarbonylamino]ethyldisulfanyl]ethyl acetate?

The IUPAC name of 2-[2-[[(3S,10R,13R)-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]oxycarbonylamino]ethyldisulfanyl]ethyl acetate (CID 155336913) is 2-[2-[[(3S,10R,13R)-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]oxycarbonylamino]ethyldisulfanyl]ethyl acetate.

What is the SMILES notation for 2-[2-[[(3S,10R,13R)-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]oxycarbonylamino]ethyldisulfanyl]ethyl acetate?

The canonical SMILES for 2-[2-[[(3S,10R,13R)-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]oxycarbonylamino]ethyldisulfanyl]ethyl acetate is CC(=O)OCCSSCCNC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CCC([C@H](C)CCCC(C)C)[C@@]4(C)CCC32)C1.

What is the InChIKey of 2-[2-[[(3S,10R,13R)-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]oxycarbonylamino]ethyldisulfanyl]ethyl acetate?

The InChIKey is DSLJVNWBELYZSU-UPEAKNPZSA-N. The full InChI is InChI=1S/C34H57NO4S2/c1-23(2)8-7-9-24(3)29-12-13-30-28-11-10-26-22-27(14-16-33(26,5)31(28)15-17-34(29,30)6)39-32(37)35-18-20-40-41-21-19-38-25(4)36/h10,23-24,27-31H,7-9,11-22H2,1-6H3,(H,35,37)/t24-,27+,28?,29?,30?,31?,33+,34-/m1/s1.

What are the key properties of 2-[2-[[(3S,10R,13R)-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]oxycarbonylamino]ethyldisulfanyl]ethyl acetate?

2-[2-[[(3S,10R,13R)-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]oxycarbonylamino]ethyldisulfanyl]ethyl acetate has a molecular weight of 607.97 g/mol, XLogP of 9.07, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(3S,10R,13R)-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]oxycarbonylamino]ethyldisulfanyl]ethyl acetate is sourced from PubChem (CID 155336913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).