[(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-[2-[[2-[4-(dimethylamino)butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate

C40H66N4O4 — CID 167446597

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-[2-[[2-[4-(dimethylamino)butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]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-[2-[[2-[4-(dimethylamino)butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate (PubChem CID 167446597) has the molecular formula C40H66N4O4 and a molecular weight of 666.99 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-[2-[[2-[4-(dimethylamino)butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]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-[2-[[2-[4-(dimethylamino)butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate
• PubChem CID: 167446597
• Molecular Formula: C40H66N4O4
• Molecular Weight: 666.99 g/mol
• Exact Mass: 666.51
• 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-[2-[[2-[4-(dimethylamino)butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCNc5c(NCCCCN(C)C)c(=O)c5=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C40H66N4O4/c1-26(2)11-10-12-27(3)31-15-16-32-30-14-13-28-25-29(17-19-39(28,4)33(30)18-20-40(31,32)5)48-38(47)43-23-22-42-35-34(36(45)37(35)46)41-21-8-9-24-44(6)7/h13,26-27,29-33,41-42H,8-12,14-25H2,1-7H3,(H,43,47)/t27-,29+,30+,31-,32+,33+,39+,40-/m1/s1
• InChIKey: MEGLELCBAPHUHN-TYSIZKDBSA-N
• XLogP: 7.58
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.99
LogP ≤ 5	7.58
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[2-[[2-[4-(dimethylamino)butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]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-[2-[[2-[4-(dimethylamino)butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate (CID 167446597) 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-[2-[[2-[4-(dimethylamino)butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]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-[2-[[2-[4-(dimethylamino)butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]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-[2-[[2-[4-(dimethylamino)butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCNc5c(NCCCCN(C)C)c(=O)c5=O)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-[2-[[2-[4-(dimethylamino)butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate?

The InChIKey is MEGLELCBAPHUHN-TYSIZKDBSA-N. The full InChI is InChI=1S/C40H66N4O4/c1-26(2)11-10-12-27(3)31-15-16-32-30-14-13-28-25-29(17-19-39(28,4)33(30)18-20-40(31,32)5)48-38(47)43-23-22-42-35-34(36(45)37(35)46)41-21-8-9-24-44(6)7/h13,26-27,29-33,41-42H,8-12,14-25H2,1-7H3,(H,43,47)/t27-,29+,30+,31-,32+,33+,39+,40-/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-[2-[[2-[4-(dimethylamino)butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]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-[2-[[2-[4-(dimethylamino)butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate has a molecular weight of 666.99 g/mol, XLogP of 7.58, 16 rotatable bonds, 3 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-[2-[[2-[4-(dimethylamino)butylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate is sourced from PubChem (CID 167446597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).