[(3S,8S,9S,10R,13R,14S,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] N-[3-[[4-[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate

C46H60N2O3S4 — CID 102416128

About [(3S,8S,9S,10R,13R,14S,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] N-[3-[[4-[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate

[(3S,8S,9S,10R,13R,14S,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] N-[3-[[4-[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate (PubChem CID 102416128) has the molecular formula C46H60N2O3S4 and a molecular weight of 817.26 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,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] N-[3-[[4-[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,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] N-[3-[[4-[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate
• PubChem CID: 102416128
• Molecular Formula: C46H60N2O3S4
• Molecular Weight: 817.26 g/mol
• Exact Mass: 816.35
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,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] N-[3-[[4-[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCCNC(=O)c5ccc(C#CC6=CSC(=C7SC=CS7)S6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C46H60N2O3S4/c1-30(2)8-6-9-31(3)38-18-19-39-37-17-15-34-28-35(20-22-45(34,4)40(37)21-23-46(38,39)5)51-44(50)48-25-7-24-47-41(49)33-13-10-32(11-14-33)12-16-36-29-54-43(55-36)42-52-26-27-53-42/h10-11,13-15,26-27,29-31,35,37-40H,6-9,17-25,28H2,1-5H3,(H,47,49)(H,48,50)/t31-,35+,37+,38-,39+,40+,45+,46-/m1/s1
• InChIKey: FWQBBSFRPNEVEB-VSFZDBHYSA-N
• XLogP: 12.69
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.26
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,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] N-[3-[[4-[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,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] N-[3-[[4-[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate (CID 102416128) is [(3S,8S,9S,10R,13R,14S,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] N-[3-[[4-[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,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] N-[3-[[4-[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,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] N-[3-[[4-[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCCNC(=O)c5ccc(C#CC6=CSC(=C7SC=CS7)S6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S,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] N-[3-[[4-[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate?

The InChIKey is FWQBBSFRPNEVEB-VSFZDBHYSA-N. The full InChI is InChI=1S/C46H60N2O3S4/c1-30(2)8-6-9-31(3)38-18-19-39-37-17-15-34-28-35(20-22-45(34,4)40(37)21-23-46(38,39)5)51-44(50)48-25-7-24-47-41(49)33-13-10-32(11-14-33)12-16-36-29-54-43(55-36)42-52-26-27-53-42/h10-11,13-15,26-27,29-31,35,37-40H,6-9,17-25,28H2,1-5H3,(H,47,49)(H,48,50)/t31-,35+,37+,38-,39+,40+,45+,46-/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S,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] N-[3-[[4-[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate?

[(3S,8S,9S,10R,13R,14S,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] N-[3-[[4-[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate has a molecular weight of 817.26 g/mol, XLogP of 12.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,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] N-[3-[[4-[2-[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]ethynyl]benzoyl]amino]propyl]carbamate is sourced from PubChem (CID 102416128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).