[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[[2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]ethoxy]propanoate

C38H65N3O5S — CID 126680601

About [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[[2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]ethoxy]propanoate

[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[[2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]ethoxy]propanoate (PubChem CID 126680601) has the molecular formula C38H65N3O5S and a molecular weight of 676.02 g/mol. Its IUPAC name is [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[[2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]ethoxy]propanoate.

Molecular Properties

• Compound Name: [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[[2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]ethoxy]propanoate
• PubChem CID: 126680601
• Molecular Formula: C38H65N3O5S
• Molecular Weight: 676.02 g/mol
• Exact Mass: 675.46
• IUPAC Name: [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[[2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]ethoxy]propanoate
• SMILES: CN[C@@H](CSCC(=O)NCCOCCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCCC(C)C)C1)C(N)=O
• InChI: InChI=1S/C38H65N3O5S/c1-25(2)8-7-9-26(3)30-12-13-31-29-11-10-27-22-28(14-17-37(27,4)32(29)15-18-38(30,31)5)46-35(43)16-20-45-21-19-41-34(42)24-47-23-33(40-6)36(39)44/h10,25-26,28-33,40H,7-9,11-24H2,1-6H3,(H2,39,44)(H,41,42)/t26?,28-,29?,30+,31?,32?,33-,37-,38+/m0/s1
• InChIKey: IPSBKRKNLNBZSF-ATOHIGNKSA-N
• XLogP: 6.27
• TPSA: 119.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.02
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[[2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]ethoxy]propanoate?

The IUPAC name of [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[[2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]ethoxy]propanoate (CID 126680601) is [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[[2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]ethoxy]propanoate.

What is the SMILES notation for [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[[2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]ethoxy]propanoate?

The canonical SMILES for [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[[2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]ethoxy]propanoate is CN[C@@H](CSCC(=O)NCCOCCC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCCC(C)C)C1)C(N)=O.

What is the InChIKey of [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[[2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]ethoxy]propanoate?

The InChIKey is IPSBKRKNLNBZSF-ATOHIGNKSA-N. The full InChI is InChI=1S/C38H65N3O5S/c1-25(2)8-7-9-26(3)30-12-13-31-29-11-10-27-22-28(14-17-37(27,4)32(29)15-18-38(30,31)5)46-35(43)16-20-45-21-19-41-34(42)24-47-23-33(40-6)36(39)44/h10,25-26,28-33,40H,7-9,11-24H2,1-6H3,(H2,39,44)(H,41,42)/t26?,28-,29?,30+,31?,32?,33-,37-,38+/m0/s1.

What are the key properties of [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[[2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]ethoxy]propanoate?

[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[[2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]ethoxy]propanoate has a molecular weight of 676.02 g/mol, XLogP of 6.27, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2-[[2-[(2R)-3-amino-2-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]ethoxy]propanoate is sourced from PubChem (CID 126680601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).