tert-butyl N-[3-[2-[(3S,10R,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

C39H67N3O9S — CID 10350135

About tert-butyl N-[3-[2-[(3S,10R,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

tert-butyl N-[3-[2-[(3S,10R,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (PubChem CID 10350135) has the molecular formula C39H67N3O9S and a molecular weight of 754.04 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(3S,10R,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[(3S,10R,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
• PubChem CID: 10350135
• Molecular Formula: C39H67N3O9S
• Molecular Weight: 754.04 g/mol
• Exact Mass: 753.46
• IUPAC Name: tert-butyl N-[3-[2-[(3S,10R,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
• SMILES: CC(C(=O)NCCCN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@H]1CCC2C3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C39H67N3O9S/c1-26(33(43)40-22-12-24-42(35(45)50-37(5,6)7)23-11-10-21-41-34(44)49-36(2,3)4)30-15-16-31-29-14-13-27-25-28(51-52(46,47)48)17-19-38(27,8)32(29)18-20-39(30,31)9/h13,26,28-32H,10-12,14-25H2,1-9H3,(H,40,43)(H,41,44)(H,46,47,48)/t26?,28-,29?,30+,31?,32?,38-,39+/m0/s1
• InChIKey: IROBLLKGRCXNCW-XUBITFJXSA-N
• XLogP: 7.44
• TPSA: 160.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.04
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(3S,10R,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[(3S,10R,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (CID 10350135) is tert-butyl N-[3-[2-[(3S,10R,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[(3S,10R,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[(3S,10R,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is CC(C(=O)NCCCN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@H]1CCC2C3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of tert-butyl N-[3-[2-[(3S,10R,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The InChIKey is IROBLLKGRCXNCW-XUBITFJXSA-N. The full InChI is InChI=1S/C39H67N3O9S/c1-26(33(43)40-22-12-24-42(35(45)50-37(5,6)7)23-11-10-21-41-34(44)49-36(2,3)4)30-15-16-31-29-14-13-27-25-28(51-52(46,47)48)17-19-38(27,8)32(29)18-20-39(30,31)9/h13,26,28-32H,10-12,14-25H2,1-9H3,(H,40,43)(H,41,44)(H,46,47,48)/t26?,28-,29?,30+,31?,32?,38-,39+/m0/s1.

What are the key properties of tert-butyl N-[3-[2-[(3S,10R,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

tert-butyl N-[3-[2-[(3S,10R,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate has a molecular weight of 754.04 g/mol, XLogP of 7.44, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[(3S,10R,13S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is sourced from PubChem (CID 10350135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).