tert-butyl N-[5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl]carbamate;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C53H91NO3 — CID 161186072

About tert-butyl N-[5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl]carbamate;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

tert-butyl N-[5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl]carbamate;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 161186072) has the molecular formula C53H91NO3 and a molecular weight of 790.31 g/mol. Its IUPAC name is tert-butyl N-[5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl]carbamate;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl]carbamate;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 161186072
• Molecular Formula: C53H91NO3
• Molecular Weight: 790.31 g/mol
• Exact Mass: 789.70
• IUPAC Name: tert-butyl N-[5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl]carbamate;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C.CC(CCCCNC(=O)OC(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C31H55NO2.C22H36O/c1-21-15-17-30(6)23(20-21)11-12-24-26-14-13-25(31(26,7)18-16-27(24)30)22(2)10-8-9-19-32-28(33)34-29(3,4)5;1-14-9-11-21(3)16(13-14)5-6-17-19-8-7-18(15(2)23)22(19,4)12-10-20(17)21/h21-27H,8-20H2,1-7H3,(H,32,33);14,16-20H,5-13H2,1-4H3/t21-,22?,23-,24-,25+,26-,27-,30-,31+;14-,16-,17-,18+,19-,20-,21-,22+/m00/s1
• InChIKey: UTCBTLVRQZCUGT-MKBMPUBCSA-N
• XLogP: 14.48
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.31
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl]carbamate;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of tert-butyl N-[5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl]carbamate;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 161186072) is tert-butyl N-[5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl]carbamate;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for tert-butyl N-[5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl]carbamate;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for tert-butyl N-[5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl]carbamate;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C.CC(CCCCNC(=O)OC(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of tert-butyl N-[5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl]carbamate;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is UTCBTLVRQZCUGT-MKBMPUBCSA-N. The full InChI is InChI=1S/C31H55NO2.C22H36O/c1-21-15-17-30(6)23(20-21)11-12-24-26-14-13-25(31(26,7)18-16-27(24)30)22(2)10-8-9-19-32-28(33)34-29(3,4)5;1-14-9-11-21(3)16(13-14)5-6-17-19-8-7-18(15(2)23)22(19,4)12-10-20(17)21/h21-27H,8-20H2,1-7H3,(H,32,33);14,16-20H,5-13H2,1-4H3/t21-,22?,23-,24-,25+,26-,27-,30-,31+;14-,16-,17-,18+,19-,20-,21-,22+/m00/s1.

What are the key properties of tert-butyl N-[5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl]carbamate;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

tert-butyl N-[5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl]carbamate;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 790.31 g/mol, XLogP of 14.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl]carbamate;1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 161186072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).