tert-butyl N-[2-hydroxy-3-[(1S,4R,10S,21R,22R,31S)-22-methoxy-15-methyl-9,16-dimethylidene-25-oxo-3,20,33,37,39,40,41,42-octaoxanonacyclo[28.8.1.17,10.113,17.127,31.02,36.04,34.019,23.032,38]dotetracontan-21-yl]propyl]carbamate

C46H69NO13 — CID 155032718

About tert-butyl N-[2-hydroxy-3-[(1S,4R,10S,21R,22R,31S)-22-methoxy-15-methyl-9,16-dimethylidene-25-oxo-3,20,33,37,39,40,41,42-octaoxanonacyclo[28.8.1.17,10.113,17.127,31.02,36.04,34.019,23.032,38]dotetracontan-21-yl]propyl]carbamate

tert-butyl N-[2-hydroxy-3-[(1S,4R,10S,21R,22R,31S)-22-methoxy-15-methyl-9,16-dimethylidene-25-oxo-3,20,33,37,39,40,41,42-octaoxanonacyclo[28.8.1.17,10.113,17.127,31.02,36.04,34.019,23.032,38]dotetracontan-21-yl]propyl]carbamate (PubChem CID 155032718) has the molecular formula C46H69NO13 and a molecular weight of 844.05 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-3-[(1S,4R,10S,21R,22R,31S)-22-methoxy-15-methyl-9,16-dimethylidene-25-oxo-3,20,33,37,39,40,41,42-octaoxanonacyclo[28.8.1.17,10.113,17.127,31.02,36.04,34.019,23.032,38]dotetracontan-21-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-hydroxy-3-[(1S,4R,10S,21R,22R,31S)-22-methoxy-15-methyl-9,16-dimethylidene-25-oxo-3,20,33,37,39,40,41,42-octaoxanonacyclo[28.8.1.17,10.113,17.127,31.02,36.04,34.019,23.032,38]dotetracontan-21-yl]propyl]carbamate
• PubChem CID: 155032718
• Molecular Formula: C46H69NO13
• Molecular Weight: 844.05 g/mol
• Exact Mass: 843.48
• IUPAC Name: tert-butyl N-[2-hydroxy-3-[(1S,4R,10S,21R,22R,31S)-22-methoxy-15-methyl-9,16-dimethylidene-25-oxo-3,20,33,37,39,40,41,42-octaoxanonacyclo[28.8.1.17,10.113,17.127,31.02,36.04,34.019,23.032,38]dotetracontan-21-yl]propyl]carbamate
• SMILES: C=C1C(C)CC2CC[C@@H]3OC(CC[C@H]4OC5C6CC4OC4C(O6)[C@H]5OC5CCC(CC(=O)CC6C(CC1O2)O[C@H](CC(O)CNC(=O)OC(C)(C)C)[C@@H]6OC)O[C@@H]54)CC3=C
• InChI: InChI=1S/C46H69NO13/c1-22-14-27-8-11-31-23(2)15-28(52-31)9-12-32-36-20-38-41(56-32)43-44(59-38)42(58-36)40-33(57-43)13-10-29(54-40)16-25(48)17-30-35(19-34(53-27)24(22)3)55-37(39(30)51-7)18-26(49)21-47-45(50)60-46(4,5)6/h22,26-44,49H,2-3,8-21H2,1,4-7H3,(H,47,50)/t22?,26?,27?,28?,29?,30?,31-,32+,33?,34?,35?,36?,37+,38?,39+,40-,41?,42?,43-,44?/m0/s1
• InChIKey: QHIZIJGOVQFCJX-UVWSAYJPSA-N
• XLogP: 5.04
• TPSA: 158.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.05
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-3-[(1S,4R,10S,21R,22R,31S)-22-methoxy-15-methyl-9,16-dimethylidene-25-oxo-3,20,33,37,39,40,41,42-octaoxanonacyclo[28.8.1.17,10.113,17.127,31.02,36.04,34.019,23.032,38]dotetracontan-21-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[2-hydroxy-3-[(1S,4R,10S,21R,22R,31S)-22-methoxy-15-methyl-9,16-dimethylidene-25-oxo-3,20,33,37,39,40,41,42-octaoxanonacyclo[28.8.1.17,10.113,17.127,31.02,36.04,34.019,23.032,38]dotetracontan-21-yl]propyl]carbamate (CID 155032718) is tert-butyl N-[2-hydroxy-3-[(1S,4R,10S,21R,22R,31S)-22-methoxy-15-methyl-9,16-dimethylidene-25-oxo-3,20,33,37,39,40,41,42-octaoxanonacyclo[28.8.1.17,10.113,17.127,31.02,36.04,34.019,23.032,38]dotetracontan-21-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-hydroxy-3-[(1S,4R,10S,21R,22R,31S)-22-methoxy-15-methyl-9,16-dimethylidene-25-oxo-3,20,33,37,39,40,41,42-octaoxanonacyclo[28.8.1.17,10.113,17.127,31.02,36.04,34.019,23.032,38]dotetracontan-21-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[2-hydroxy-3-[(1S,4R,10S,21R,22R,31S)-22-methoxy-15-methyl-9,16-dimethylidene-25-oxo-3,20,33,37,39,40,41,42-octaoxanonacyclo[28.8.1.17,10.113,17.127,31.02,36.04,34.019,23.032,38]dotetracontan-21-yl]propyl]carbamate is C=C1C(C)CC2CC[C@@H]3OC(CC[C@H]4OC5C6CC4OC4C(O6)[C@H]5OC5CCC(CC(=O)CC6C(CC1O2)O[C@H](CC(O)CNC(=O)OC(C)(C)C)[C@@H]6OC)O[C@@H]54)CC3=C.

What is the InChIKey of tert-butyl N-[2-hydroxy-3-[(1S,4R,10S,21R,22R,31S)-22-methoxy-15-methyl-9,16-dimethylidene-25-oxo-3,20,33,37,39,40,41,42-octaoxanonacyclo[28.8.1.17,10.113,17.127,31.02,36.04,34.019,23.032,38]dotetracontan-21-yl]propyl]carbamate?

The InChIKey is QHIZIJGOVQFCJX-UVWSAYJPSA-N. The full InChI is InChI=1S/C46H69NO13/c1-22-14-27-8-11-31-23(2)15-28(52-31)9-12-32-36-20-38-41(56-32)43-44(59-38)42(58-36)40-33(57-43)13-10-29(54-40)16-25(48)17-30-35(19-34(53-27)24(22)3)55-37(39(30)51-7)18-26(49)21-47-45(50)60-46(4,5)6/h22,26-44,49H,2-3,8-21H2,1,4-7H3,(H,47,50)/t22?,26?,27?,28?,29?,30?,31-,32+,33?,34?,35?,36?,37+,38?,39+,40-,41?,42?,43-,44?/m0/s1.

What are the key properties of tert-butyl N-[2-hydroxy-3-[(1S,4R,10S,21R,22R,31S)-22-methoxy-15-methyl-9,16-dimethylidene-25-oxo-3,20,33,37,39,40,41,42-octaoxanonacyclo[28.8.1.17,10.113,17.127,31.02,36.04,34.019,23.032,38]dotetracontan-21-yl]propyl]carbamate?

tert-butyl N-[2-hydroxy-3-[(1S,4R,10S,21R,22R,31S)-22-methoxy-15-methyl-9,16-dimethylidene-25-oxo-3,20,33,37,39,40,41,42-octaoxanonacyclo[28.8.1.17,10.113,17.127,31.02,36.04,34.019,23.032,38]dotetracontan-21-yl]propyl]carbamate has a molecular weight of 844.05 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-hydroxy-3-[(1S,4R,10S,21R,22R,31S)-22-methoxy-15-methyl-9,16-dimethylidene-25-oxo-3,20,33,37,39,40,41,42-octaoxanonacyclo[28.8.1.17,10.113,17.127,31.02,36.04,34.019,23.032,38]dotetracontan-21-yl]propyl]carbamate is sourced from PubChem (CID 155032718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).