tert-butyl N-[4-[(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]pentyl]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

C52H89NO3 — CID 157194390

About tert-butyl N-[4-[(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]pentyl]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-[4-[(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]pentyl]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 157194390) has the molecular formula C52H89NO3 and a molecular weight of 776.29 g/mol. Its IUPAC name is tert-butyl N-[4-[(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]pentyl]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-[4-[(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]pentyl]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: 157194390
• Molecular Formula: C52H89NO3
• Molecular Weight: 776.29 g/mol
• Exact Mass: 775.68
• IUPAC Name: tert-butyl N-[4-[(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]pentyl]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(CCCNC(=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/C30H53NO2.C22H36O/c1-20-14-16-29(6)22(19-20)10-11-23-25-13-12-24(30(25,7)17-15-26(23)29)21(2)9-8-18-31-27(32)33-28(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/h20-26H,8-19H2,1-7H3,(H,31,32);14,16-20H,5-13H2,1-4H3/t20-,21?,22-,23-,24+,25-,26-,29-,30+;14-,16-,17-,18+,19-,20-,21-,22+/m00/s1
• InChIKey: AQBOPWHPLIZVIQ-AJPQJYPVSA-N
• XLogP: 14.09
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.29
LogP ≤ 5	14.09
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-[4-[(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]pentyl]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-[4-[(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]pentyl]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 157194390) is tert-butyl N-[4-[(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]pentyl]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-[4-[(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]pentyl]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-[4-[(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]pentyl]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(CCCNC(=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-[4-[(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]pentyl]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 AQBOPWHPLIZVIQ-AJPQJYPVSA-N. The full InChI is InChI=1S/C30H53NO2.C22H36O/c1-20-14-16-29(6)22(19-20)10-11-23-25-13-12-24(30(25,7)17-15-26(23)29)21(2)9-8-18-31-27(32)33-28(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/h20-26H,8-19H2,1-7H3,(H,31,32);14,16-20H,5-13H2,1-4H3/t20-,21?,22-,23-,24+,25-,26-,29-,30+;14-,16-,17-,18+,19-,20-,21-,22+/m00/s1.

What are the key properties of tert-butyl N-[4-[(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]pentyl]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-[4-[(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]pentyl]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 776.29 g/mol, XLogP of 14.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(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]pentyl]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 157194390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).