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

C39H64N4O4 — CID 168884134

About [(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-[3-(dimethylamino)propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate

[(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-[3-(dimethylamino)propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate (PubChem CID 168884134) has the molecular formula C39H64N4O4 and a molecular weight of 652.96 g/mol. Its IUPAC name is [(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-[3-(dimethylamino)propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: [(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-[3-(dimethylamino)propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate
• PubChem CID: 168884134
• Molecular Formula: C39H64N4O4
• Molecular Weight: 652.96 g/mol
• Exact Mass: 652.49
• IUPAC Name: [(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-[3-(dimethylamino)propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)NCCNc5c(NCCCN(C)C)c(=O)c5=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C39H64N4O4/c1-25(2)10-8-11-26(3)30-14-15-31-29-13-12-27-24-28(16-18-38(27,4)32(29)17-19-39(30,31)5)47-37(46)42-22-21-41-34-33(35(44)36(34)45)40-20-9-23-43(6)7/h12,25-26,28-32,40-41H,8-11,13-24H2,1-7H3,(H,42,46)/t26-,28?,29+,30-,31+,32+,38+,39-/m1/s1
• InChIKey: JAOGWBNPSHHAGR-OCIUCEFUSA-N
• XLogP: 7.19
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.96
LogP ≤ 5	7.19
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 [(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-[3-(dimethylamino)propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate?

The IUPAC name of [(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-[3-(dimethylamino)propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate (CID 168884134) is [(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-[3-(dimethylamino)propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate.

What is the SMILES notation for [(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-[3-(dimethylamino)propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate?

The canonical SMILES for [(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-[3-(dimethylamino)propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)NCCNc5c(NCCCN(C)C)c(=O)c5=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(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-[3-(dimethylamino)propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate?

The InChIKey is JAOGWBNPSHHAGR-OCIUCEFUSA-N. The full InChI is InChI=1S/C39H64N4O4/c1-25(2)10-8-11-26(3)30-14-15-31-29-13-12-27-24-28(16-18-38(27,4)32(29)17-19-39(30,31)5)47-37(46)42-22-21-41-34-33(35(44)36(34)45)40-20-9-23-43(6)7/h12,25-26,28-32,40-41H,8-11,13-24H2,1-7H3,(H,42,46)/t26-,28?,29+,30-,31+,32+,38+,39-/m1/s1.

What are the key properties of [(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-[3-(dimethylamino)propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate?

[(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-[3-(dimethylamino)propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate has a molecular weight of 652.96 g/mol, XLogP of 7.19, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-[3-(dimethylamino)propylamino]-3,4-dioxocyclobuten-1-yl]amino]ethyl]carbamate is sourced from PubChem (CID 168884134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).