tert-butyl N-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-30-yl]-N-hydroxycarbamate

C55H88N2O14 — CID 154947363

About tert-butyl N-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-30-yl]-N-hydroxycarbamate

tert-butyl N-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-30-yl]-N-hydroxycarbamate (PubChem CID 154947363) has the molecular formula C55H88N2O14 and a molecular weight of 1001.31 g/mol. Its IUPAC name is tert-butyl N-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-30-yl]-N-hydroxycarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-30-yl]-N-hydroxycarbamate
• PubChem CID: 154947363
• Molecular Formula: C55H88N2O14
• Molecular Weight: 1001.31 g/mol
• Exact Mass: 1000.62
• IUPAC Name: tert-butyl N-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-30-yl]-N-hydroxycarbamate
• SMILES: CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](N(O)C(=O)OC(C)(C)C)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
• InChI: InChI=1S/C55H88N2O14/c1-33-18-14-13-15-19-35(3)43(57(66)53(64)71-54(8,9)10)32-41-24-22-39(7)55(65,70-41)50(61)51(62)56-27-17-16-20-42(56)52(63)69-45(36(4)30-40-23-25-44(58)46(31-40)67-11)26-21-34(2)29-38(6)48(60)49(68-12)47(59)37(5)28-33/h13-15,18-19,29,33-34,36-37,39-46,48-49,58,60,65-66H,16-17,20-28,30-32H2,1-12H3/b15-13+,18-14-,35-19+,38-29+/t33-,34+,36-,37-,39-,40+,41+,42+,43+,44-,45+,46-,48-,49+,55-/m1/s1
• InChIKey: VSEQKPZSCDZPFV-BOUYYIEESA-N
• XLogP: 7.98
• TPSA: 218.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.31
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-30-yl]-N-hydroxycarbamate?

The IUPAC name of tert-butyl N-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-30-yl]-N-hydroxycarbamate (CID 154947363) is tert-butyl N-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-30-yl]-N-hydroxycarbamate.

What is the SMILES notation for tert-butyl N-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-30-yl]-N-hydroxycarbamate?

The canonical SMILES for tert-butyl N-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-30-yl]-N-hydroxycarbamate is CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](N(O)C(=O)OC(C)(C)C)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O.

What is the InChIKey of tert-butyl N-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-30-yl]-N-hydroxycarbamate?

The InChIKey is VSEQKPZSCDZPFV-BOUYYIEESA-N. The full InChI is InChI=1S/C55H88N2O14/c1-33-18-14-13-15-19-35(3)43(57(66)53(64)71-54(8,9)10)32-41-24-22-39(7)55(65,70-41)50(61)51(62)56-27-17-16-20-42(56)52(63)69-45(36(4)30-40-23-25-44(58)46(31-40)67-11)26-21-34(2)29-38(6)48(60)49(68-12)47(59)37(5)28-33/h13-15,18-19,29,33-34,36-37,39-46,48-49,58,60,65-66H,16-17,20-28,30-32H2,1-12H3/b15-13+,18-14-,35-19+,38-29+/t33-,34+,36-,37-,39-,40+,41+,42+,43+,44-,45+,46-,48-,49+,55-/m1/s1.

What are the key properties of tert-butyl N-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-30-yl]-N-hydroxycarbamate?

tert-butyl N-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-30-yl]-N-hydroxycarbamate has a molecular weight of 1001.31 g/mol, XLogP of 7.98, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,9S,12S,15S,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-30-yl]-N-hydroxycarbamate is sourced from PubChem (CID 154947363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).