tert-butyl N-[3-[(1R,3S,4S,14S,23S,25R,26R)-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-hydroxypropyl]carbamate

C45H69NO14 — CID 118056796

About tert-butyl N-[3-[(1R,3S,4S,14S,23S,25R,26R)-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-hydroxypropyl]carbamate

tert-butyl N-[3-[(1R,3S,4S,14S,23S,25R,26R)-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-hydroxypropyl]carbamate (PubChem CID 118056796) has the molecular formula C45H69NO14 and a molecular weight of 848.04 g/mol. Its IUPAC name is tert-butyl N-[3-[(1R,3S,4S,14S,23S,25R,26R)-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-hydroxypropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(1R,3S,4S,14S,23S,25R,26R)-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-hydroxypropyl]carbamate
• PubChem CID: 118056796
• Molecular Formula: C45H69NO14
• Molecular Weight: 848.04 g/mol
• Exact Mass: 847.47
• IUPAC Name: tert-butyl N-[3-[(1R,3S,4S,14S,23S,25R,26R)-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-hydroxypropyl]carbamate
• SMILES: C=C1C(C)CC2CC[C@@H]3OC(CCC(=O)CC4O[C@H]5C(O)[C@H]6OC(CCC6O[C@H]5C4O)CC(=O)CC4[C@H](CC1O2)O[C@H](CC(O)CNC(=O)OC(C)(C)C)[C@@H]4OC)CC3=C
• InChI: InChI=1S/C45H69NO14/c1-22-14-29-10-12-32-23(2)15-28(54-32)9-8-25(47)18-36-38(50)42-43(59-36)39(51)41-33(58-42)13-11-30(56-41)16-26(48)17-31-35(20-34(55-29)24(22)3)57-37(40(31)53-7)19-27(49)21-46-44(52)60-45(4,5)6/h22,27-43,49-51H,2-3,8-21H2,1,4-7H3,(H,46,52)/t22?,27?,28?,29?,30?,31?,32-,33?,34?,35-,36?,37+,38?,39?,40+,41-,42-,43-/m0/s1
• InChIKey: DJJQJDOTDINSFB-OXAIWRFQSA-N
• XLogP: 3.80
• TPSA: 197.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.04
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1R,3S,4S,14S,23S,25R,26R)-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-hydroxypropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(1R,3S,4S,14S,23S,25R,26R)-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-hydroxypropyl]carbamate (CID 118056796) is tert-butyl N-[3-[(1R,3S,4S,14S,23S,25R,26R)-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-hydroxypropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(1R,3S,4S,14S,23S,25R,26R)-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-hydroxypropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(1R,3S,4S,14S,23S,25R,26R)-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-hydroxypropyl]carbamate is C=C1C(C)CC2CC[C@@H]3OC(CCC(=O)CC4O[C@H]5C(O)[C@H]6OC(CCC6O[C@H]5C4O)CC(=O)CC4[C@H](CC1O2)O[C@H](CC(O)CNC(=O)OC(C)(C)C)[C@@H]4OC)CC3=C.

What is the InChIKey of tert-butyl N-[3-[(1R,3S,4S,14S,23S,25R,26R)-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-hydroxypropyl]carbamate?

The InChIKey is DJJQJDOTDINSFB-OXAIWRFQSA-N. The full InChI is InChI=1S/C45H69NO14/c1-22-14-29-10-12-32-23(2)15-28(54-32)9-8-25(47)18-36-38(50)42-43(59-36)39(51)41-33(58-42)13-11-30(56-41)16-26(48)17-31-35(20-34(55-29)24(22)3)57-37(40(31)53-7)19-27(49)21-46-44(52)60-45(4,5)6/h22,27-43,49-51H,2-3,8-21H2,1,4-7H3,(H,46,52)/t22?,27?,28?,29?,30?,31?,32-,33?,34?,35-,36?,37+,38?,39?,40+,41-,42-,43-/m0/s1.

What are the key properties of tert-butyl N-[3-[(1R,3S,4S,14S,23S,25R,26R)-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-hydroxypropyl]carbamate?

tert-butyl N-[3-[(1R,3S,4S,14S,23S,25R,26R)-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-hydroxypropyl]carbamate has a molecular weight of 848.04 g/mol, XLogP of 3.80, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(1R,3S,4S,14S,23S,25R,26R)-2,5-dihydroxy-26-methoxy-19-methyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 118056796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).