[(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-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]carbamate

C38H68N2O6 — CID 11490702

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-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]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-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]carbamate (PubChem CID 11490702) has the molecular formula C38H68N2O6 and a molecular weight of 648.97 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-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]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-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]carbamate
• PubChem CID: 11490702
• Molecular Formula: C38H68N2O6
• Molecular Weight: 648.97 g/mol
• Exact Mass: 648.51
• 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-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]carbamate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCNCCOCCOCCOCCO)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C38H68N2O6/c1-28(2)7-6-8-29(3)33-11-12-34-32-10-9-30-27-31(13-15-37(30,4)35(32)14-16-38(33,34)5)46-36(42)40-18-17-39-19-21-43-23-25-45-26-24-44-22-20-41/h9,28-29,31-35,39,41H,6-8,10-27H2,1-5H3,(H,40,42)/t29-,31+,32+,33-,34+,35+,37+,38-/m1/s1
• InChIKey: OAULTLBMZHVJNA-HMVYLTCSSA-N
• XLogP: 6.75
• TPSA: 98.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.97
LogP ≤ 5	6.75
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': '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-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]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-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]carbamate (CID 11490702) 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-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]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-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]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-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]carbamate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCCNCCOCCOCCOCCO)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-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]carbamate?

The InChIKey is OAULTLBMZHVJNA-HMVYLTCSSA-N. The full InChI is InChI=1S/C38H68N2O6/c1-28(2)7-6-8-29(3)33-11-12-34-32-10-9-30-27-31(13-15-37(30,4)35(32)14-16-38(33,34)5)46-36(42)40-18-17-39-19-21-43-23-25-45-26-24-44-22-20-41/h9,28-29,31-35,39,41H,6-8,10-27H2,1-5H3,(H,40,42)/t29-,31+,32+,33-,34+,35+,37+,38-/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-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]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-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]carbamate has a molecular weight of 648.97 g/mol, XLogP of 6.75, 20 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-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]carbamate is sourced from PubChem (CID 11490702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).