3-[[(3S,10R,13R,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]disulfanyl]-N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]propanamide

C42H72N2O3S2 — CID 59347265

About 3-[[(3S,10R,13R,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]disulfanyl]-N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]propanamide

3-[[(3S,10R,13R,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]disulfanyl]-N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]propanamide (PubChem CID 59347265) has the molecular formula C42H72N2O3S2 and a molecular weight of 717.18 g/mol. Its IUPAC name is 3-[[(3S,10R,13R,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]disulfanyl]-N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]propanamide.

Molecular Properties

• Compound Name: 3-[[(3S,10R,13R,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]disulfanyl]-N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]propanamide
• PubChem CID: 59347265
• Molecular Formula: C42H72N2O3S2
• Molecular Weight: 717.18 g/mol
• Exact Mass: 716.50
• IUPAC Name: 3-[[(3S,10R,13R,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]disulfanyl]-N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]propanamide
• SMILES: CC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCNC(=O)CCSS[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C42H72N2O3S2/c1-7-32-27-33(45)28-44(32)40(47)14-9-8-10-24-43-39(46)21-25-48-49-34-19-22-41(5)31(26-34)15-16-35-37-18-17-36(30(4)13-11-12-29(2)3)42(37,6)23-20-38(35)41/h15,29-30,32-38,45H,7-14,16-28H2,1-6H3,(H,43,46)/t30-,32-,33-,34+,35?,36-,37?,38?,41+,42-/m1/s1
• InChIKey: WQBJVVZZZPYLRO-APDXPGDSSA-N
• XLogP: 10.22
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.18
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3-[[(3S,10R,13R,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]disulfanyl]-N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]propanamide?

The IUPAC name of 3-[[(3S,10R,13R,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]disulfanyl]-N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]propanamide (CID 59347265) is 3-[[(3S,10R,13R,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]disulfanyl]-N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]propanamide.

What is the SMILES notation for 3-[[(3S,10R,13R,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]disulfanyl]-N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]propanamide?

The canonical SMILES for 3-[[(3S,10R,13R,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]disulfanyl]-N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]propanamide is CC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCNC(=O)CCSS[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.

What is the InChIKey of 3-[[(3S,10R,13R,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]disulfanyl]-N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]propanamide?

The InChIKey is WQBJVVZZZPYLRO-APDXPGDSSA-N. The full InChI is InChI=1S/C42H72N2O3S2/c1-7-32-27-33(45)28-44(32)40(47)14-9-8-10-24-43-39(46)21-25-48-49-34-19-22-41(5)31(26-34)15-16-35-37-18-17-36(30(4)13-11-12-29(2)3)42(37,6)23-20-38(35)41/h15,29-30,32-38,45H,7-14,16-28H2,1-6H3,(H,43,46)/t30-,32-,33-,34+,35?,36-,37?,38?,41+,42-/m1/s1.

What are the key properties of 3-[[(3S,10R,13R,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]disulfanyl]-N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]propanamide?

3-[[(3S,10R,13R,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]disulfanyl]-N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]propanamide has a molecular weight of 717.18 g/mol, XLogP of 10.22, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S,10R,13R,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]disulfanyl]-N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]propanamide is sourced from PubChem (CID 59347265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).