tert-butyl N-[1-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-2-methylpropan-2-yl]carbamate

C39H68N2O4 — CID 169146347

About tert-butyl N-[1-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-2-methylpropan-2-yl]carbamate

tert-butyl N-[1-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-2-methylpropan-2-yl]carbamate (PubChem CID 169146347) has the molecular formula C39H68N2O4 and a molecular weight of 628.98 g/mol. Its IUPAC name is tert-butyl N-[1-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-2-methylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-2-methylpropan-2-yl]carbamate
• PubChem CID: 169146347
• Molecular Formula: C39H68N2O4
• Molecular Weight: 628.98 g/mol
• Exact Mass: 628.52
• IUPAC Name: tert-butyl N-[1-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-2-methylpropan-2-yl]carbamate
• SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCC(C)(C)NC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C39H68N2O4/c1-12-27(25(2)3)14-13-26(4)31-17-18-32-30-16-15-28-23-29(19-21-38(28,10)33(30)20-22-39(31,32)11)44-34(42)40-24-37(8,9)41-35(43)45-36(5,6)7/h15,25-27,29-33H,12-14,16-24H2,1-11H3,(H,40,42)(H,41,43)/t26-,27-,29+,30+,31-,32+,33+,38+,39-/m1/s1
• InChIKey: NNWCUMHYGQWAMF-GZTWTTSUSA-N
• XLogP: 10.06
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.98
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-2-methylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-2-methylpropan-2-yl]carbamate (CID 169146347) is tert-butyl N-[1-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-2-methylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-2-methylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-2-methylpropan-2-yl]carbamate is CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NCC(C)(C)NC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

What is the InChIKey of tert-butyl N-[1-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-2-methylpropan-2-yl]carbamate?

The InChIKey is NNWCUMHYGQWAMF-GZTWTTSUSA-N. The full InChI is InChI=1S/C39H68N2O4/c1-12-27(25(2)3)14-13-26(4)31-17-18-32-30-16-15-28-23-29(19-21-38(28,10)33(30)20-22-39(31,32)11)44-34(42)40-24-37(8,9)41-35(43)45-36(5,6)7/h15,25-27,29-33H,12-14,16-24H2,1-11H3,(H,40,42)(H,41,43)/t26-,27-,29+,30+,31-,32+,33+,38+,39-/m1/s1.

What are the key properties of tert-butyl N-[1-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-2-methylpropan-2-yl]carbamate?

tert-butyl N-[1-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-2-methylpropan-2-yl]carbamate has a molecular weight of 628.98 g/mol, XLogP of 10.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 169146347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).