tert-butyl N-[3-[(1R,5S,8S,11S,15S,16R,17S,18R,22S,25S,28S,32S,33R,34S)-16,17,33,34-tetrahydroxy-25-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,22-bis(2-methylpropyl)-4,7,10,13,21,24,27,30-octaoxo-11,28-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[30.2.1.115,18]hexatriacontan-8-yl]propyl]carbamate

C56H98N10O18 — CID 11446201

About tert-butyl N-[3-[(1R,5S,8S,11S,15S,16R,17S,18R,22S,25S,28S,32S,33R,34S)-16,17,33,34-tetrahydroxy-25-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,22-bis(2-methylpropyl)-4,7,10,13,21,24,27,30-octaoxo-11,28-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[30.2.1.115,18]hexatriacontan-8-yl]propyl]carbamate

tert-butyl N-[3-[(1R,5S,8S,11S,15S,16R,17S,18R,22S,25S,28S,32S,33R,34S)-16,17,33,34-tetrahydroxy-25-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,22-bis(2-methylpropyl)-4,7,10,13,21,24,27,30-octaoxo-11,28-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[30.2.1.115,18]hexatriacontan-8-yl]propyl]carbamate (PubChem CID 11446201) has the molecular formula C56H98N10O18 and a molecular weight of 1199.45 g/mol. Its IUPAC name is tert-butyl N-[3-[(1R,5S,8S,11S,15S,16R,17S,18R,22S,25S,28S,32S,33R,34S)-16,17,33,34-tetrahydroxy-25-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,22-bis(2-methylpropyl)-4,7,10,13,21,24,27,30-octaoxo-11,28-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[30.2.1.115,18]hexatriacontan-8-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(1R,5S,8S,11S,15S,16R,17S,18R,22S,25S,28S,32S,33R,34S)-16,17,33,34-tetrahydroxy-25-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,22-bis(2-methylpropyl)-4,7,10,13,21,24,27,30-octaoxo-11,28-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[30.2.1.115,18]hexatriacontan-8-yl]propyl]carbamate
• PubChem CID: 11446201
• Molecular Formula: C56H98N10O18
• Molecular Weight: 1199.45 g/mol
• Exact Mass: 1198.71
• IUPAC Name: tert-butyl N-[3-[(1R,5S,8S,11S,15S,16R,17S,18R,22S,25S,28S,32S,33R,34S)-16,17,33,34-tetrahydroxy-25-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,22-bis(2-methylpropyl)-4,7,10,13,21,24,27,30-octaoxo-11,28-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[30.2.1.115,18]hexatriacontan-8-yl]propyl]carbamate
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H]2O[C@H](CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H]3O[C@H](CNC1=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O
• InChI: InChI=1S/C56H98N10O18/c1-27(2)21-33-47(73)59-25-37-45(71)43(69)35(81-37)23-39(67)66-42(30(7)8)52(78)62-32(18-16-20-58-54(80)84-56(12,13)14)50(76)64-34(22-28(3)4)48(74)60-26-38-46(72)44(70)36(82-38)24-40(68)65-41(29(5)6)51(77)61-31(49(75)63-33)17-15-19-57-53(79)83-55(9,10)11/h27-38,41-46,69-72H,15-26H2,1-14H3,(H,57,79)(H,58,80)(H,59,73)(H,60,74)(H,61,77)(H,62,78)(H,63,75)(H,64,76)(H,65,68)(H,66,67)/t31-,32-,33-,34-,35-,36-,37+,38+,41-,42-,43-,44-,45+,46+/m0/s1
• InChIKey: FCPSUEGBMODBQO-YVIJGIDTSA-N
• XLogP: -1.09
• TPSA: 408.84 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.45
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

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-[3-[(1R,5S,8S,11S,15S,16R,17S,18R,22S,25S,28S,32S,33R,34S)-16,17,33,34-tetrahydroxy-25-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,22-bis(2-methylpropyl)-4,7,10,13,21,24,27,30-octaoxo-11,28-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[30.2.1.115,18]hexatriacontan-8-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(1R,5S,8S,11S,15S,16R,17S,18R,22S,25S,28S,32S,33R,34S)-16,17,33,34-tetrahydroxy-25-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,22-bis(2-methylpropyl)-4,7,10,13,21,24,27,30-octaoxo-11,28-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[30.2.1.115,18]hexatriacontan-8-yl]propyl]carbamate (CID 11446201) is tert-butyl N-[3-[(1R,5S,8S,11S,15S,16R,17S,18R,22S,25S,28S,32S,33R,34S)-16,17,33,34-tetrahydroxy-25-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,22-bis(2-methylpropyl)-4,7,10,13,21,24,27,30-octaoxo-11,28-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[30.2.1.115,18]hexatriacontan-8-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(1R,5S,8S,11S,15S,16R,17S,18R,22S,25S,28S,32S,33R,34S)-16,17,33,34-tetrahydroxy-25-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,22-bis(2-methylpropyl)-4,7,10,13,21,24,27,30-octaoxo-11,28-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[30.2.1.115,18]hexatriacontan-8-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(1R,5S,8S,11S,15S,16R,17S,18R,22S,25S,28S,32S,33R,34S)-16,17,33,34-tetrahydroxy-25-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,22-bis(2-methylpropyl)-4,7,10,13,21,24,27,30-octaoxo-11,28-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[30.2.1.115,18]hexatriacontan-8-yl]propyl]carbamate is CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H]2O[C@H](CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H]3O[C@H](CNC1=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O.

What is the InChIKey of tert-butyl N-[3-[(1R,5S,8S,11S,15S,16R,17S,18R,22S,25S,28S,32S,33R,34S)-16,17,33,34-tetrahydroxy-25-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,22-bis(2-methylpropyl)-4,7,10,13,21,24,27,30-octaoxo-11,28-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[30.2.1.115,18]hexatriacontan-8-yl]propyl]carbamate?

The InChIKey is FCPSUEGBMODBQO-YVIJGIDTSA-N. The full InChI is InChI=1S/C56H98N10O18/c1-27(2)21-33-47(73)59-25-37-45(71)43(69)35(81-37)23-39(67)66-42(30(7)8)52(78)62-32(18-16-20-58-54(80)84-56(12,13)14)50(76)64-34(22-28(3)4)48(74)60-26-38-46(72)44(70)36(82-38)24-40(68)65-41(29(5)6)51(77)61-31(49(75)63-33)17-15-19-57-53(79)83-55(9,10)11/h27-38,41-46,69-72H,15-26H2,1-14H3,(H,57,79)(H,58,80)(H,59,73)(H,60,74)(H,61,77)(H,62,78)(H,63,75)(H,64,76)(H,65,68)(H,66,67)/t31-,32-,33-,34-,35-,36-,37+,38+,41-,42-,43-,44-,45+,46+/m0/s1.

What are the key properties of tert-butyl N-[3-[(1R,5S,8S,11S,15S,16R,17S,18R,22S,25S,28S,32S,33R,34S)-16,17,33,34-tetrahydroxy-25-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,22-bis(2-methylpropyl)-4,7,10,13,21,24,27,30-octaoxo-11,28-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[30.2.1.115,18]hexatriacontan-8-yl]propyl]carbamate?

tert-butyl N-[3-[(1R,5S,8S,11S,15S,16R,17S,18R,22S,25S,28S,32S,33R,34S)-16,17,33,34-tetrahydroxy-25-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,22-bis(2-methylpropyl)-4,7,10,13,21,24,27,30-octaoxo-11,28-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[30.2.1.115,18]hexatriacontan-8-yl]propyl]carbamate has a molecular weight of 1199.45 g/mol, XLogP of -1.09, 14 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(1R,5S,8S,11S,15S,16R,17S,18R,22S,25S,28S,32S,33R,34S)-16,17,33,34-tetrahydroxy-25-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5,22-bis(2-methylpropyl)-4,7,10,13,21,24,27,30-octaoxo-11,28-di(propan-2-yl)-35,36-dioxa-3,6,9,12,20,23,26,29-octazatricyclo[30.2.1.115,18]hexatriacontan-8-yl]propyl]carbamate is sourced from PubChem (CID 11446201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).