tert-butyl N-[8-[4-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]but-1-en-2-yl-(3-formamidopropyl)amino]octyl]carbamate

C47H83N3O3S2 — CID 170108896

About tert-butyl N-[8-[4-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]but-1-en-2-yl-(3-formamidopropyl)amino]octyl]carbamate

tert-butyl N-[8-[4-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]but-1-en-2-yl-(3-formamidopropyl)amino]octyl]carbamate (PubChem CID 170108896) has the molecular formula C47H83N3O3S2 and a molecular weight of 802.33 g/mol. Its IUPAC name is tert-butyl N-[8-[4-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]but-1-en-2-yl-(3-formamidopropyl)amino]octyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-[4-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]but-1-en-2-yl-(3-formamidopropyl)amino]octyl]carbamate
• PubChem CID: 170108896
• Molecular Formula: C47H83N3O3S2
• Molecular Weight: 802.33 g/mol
• Exact Mass: 801.59
• IUPAC Name: tert-butyl N-[8-[4-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]but-1-en-2-yl-(3-formamidopropyl)amino]octyl]carbamate
• SMILES: C=C(CCSSC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1)N(CCCCCCCCNC(=O)OC(C)(C)C)CCCNC=O
• InChI: InChI=1S/C47H83N3O3S2/c1-36(2)18-13-14-19-38-21-23-42-41-22-20-39-34-40(24-27-47(39,8)43(41)25-28-46(38,42)7)55-54-33-26-37(3)50(32-17-29-48-35-51)31-16-12-10-9-11-15-30-49-44(52)53-45(4,5)6/h20,35-36,38,40-43H,3,9-19,21-34H2,1-2,4-8H3,(H,48,51)(H,49,52)
• InChIKey: WVJRMHDKTBQNLT-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.33
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 tert-butyl N-[8-[4-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]but-1-en-2-yl-(3-formamidopropyl)amino]octyl]carbamate?

The IUPAC name of tert-butyl N-[8-[4-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]but-1-en-2-yl-(3-formamidopropyl)amino]octyl]carbamate (CID 170108896) is tert-butyl N-[8-[4-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]but-1-en-2-yl-(3-formamidopropyl)amino]octyl]carbamate.

What is the SMILES notation for tert-butyl N-[8-[4-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]but-1-en-2-yl-(3-formamidopropyl)amino]octyl]carbamate?

The canonical SMILES for tert-butyl N-[8-[4-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]but-1-en-2-yl-(3-formamidopropyl)amino]octyl]carbamate is C=C(CCSSC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1)N(CCCCCCCCNC(=O)OC(C)(C)C)CCCNC=O.

What is the InChIKey of tert-butyl N-[8-[4-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]but-1-en-2-yl-(3-formamidopropyl)amino]octyl]carbamate?

The InChIKey is WVJRMHDKTBQNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H83N3O3S2/c1-36(2)18-13-14-19-38-21-23-42-41-22-20-39-34-40(24-27-47(39,8)43(41)25-28-46(38,42)7)55-54-33-26-37(3)50(32-17-29-48-35-51)31-16-12-10-9-11-15-30-49-44(52)53-45(4,5)6/h20,35-36,38,40-43H,3,9-19,21-34H2,1-2,4-8H3,(H,48,51)(H,49,52).

What are the key properties of tert-butyl N-[8-[4-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]but-1-en-2-yl-(3-formamidopropyl)amino]octyl]carbamate?

tert-butyl N-[8-[4-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]but-1-en-2-yl-(3-formamidopropyl)amino]octyl]carbamate has a molecular weight of 802.33 g/mol, XLogP of 12.74, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-[4-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]but-1-en-2-yl-(3-formamidopropyl)amino]octyl]carbamate is sourced from PubChem (CID 170108896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).