tert-butyl N-[2-[2-[2-[[(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]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate

C39H68N2O6 — CID 102276530

About tert-butyl N-[2-[2-[2-[[(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]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[(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]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 102276530) has the molecular formula C39H68N2O6 and a molecular weight of 660.98 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[(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]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[[(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]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 102276530
• Molecular Formula: C39H68N2O6
• Molecular Weight: 660.98 g/mol
• Exact Mass: 660.51
• IUPAC Name: tert-butyl N-[2-[2-[2-[[(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]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C39H68N2O6/c1-27(2)10-9-11-28(3)32-14-15-33-31-13-12-29-26-30(16-18-38(29,7)34(31)17-19-39(32,33)8)46-35(42)40-20-22-44-24-25-45-23-21-41-36(43)47-37(4,5)6/h12,27-28,30-34H,9-11,13-26H2,1-8H3,(H,40,42)(H,41,43)/t28-,30?,31+,32-,33+,34+,38+,39-/m1/s1
• InChIKey: RMDLAMKXMMHPNC-QBFUWEQCSA-N
• XLogP: 8.68
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.98
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 tert-butyl N-[2-[2-[2-[[(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]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[[(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]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate (CID 102276530) is tert-butyl N-[2-[2-[2-[[(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]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[[(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]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[[(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]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of tert-butyl N-[2-[2-[2-[[(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]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is RMDLAMKXMMHPNC-QBFUWEQCSA-N. The full InChI is InChI=1S/C39H68N2O6/c1-27(2)10-9-11-28(3)32-14-15-33-31-13-12-29-26-30(16-18-38(29,7)34(31)17-19-39(32,33)8)46-35(42)40-20-22-44-24-25-45-23-21-41-36(43)47-37(4,5)6/h12,27-28,30-34H,9-11,13-26H2,1-8H3,(H,40,42)(H,41,43)/t28-,30?,31+,32-,33+,34+,38+,39-/m1/s1.

What are the key properties of tert-butyl N-[2-[2-[2-[[(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]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[[(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]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 660.98 g/mol, XLogP of 8.68, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[[(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]oxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 102276530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).