[(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] N,N-diphenylcarbamate

C47H63NO8 — CID 159179671

IUPAC[(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] N,N-diphenylcarbamate
SMILESC[C@H]1[C@@H](C[C@H](OC(=O)N(c2ccccc2)c2ccccc2)C2O[C@@H]3C[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2C[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C47H63NO8/c1-28-17-19-36-30(3)38(50-40-26-44(5)23-21-34(28)46(36,40)55-53-44)25-39(51-43(49)48(32-13-9-7-10-14-32)33-15-11-8-12-16-33)42-31(4)37-20-18-29(2)35-22-24-45(6)27-41(52-42)47(35,37)56-54-45/h7-16,28-31,34-42H,17-27H2,1-6H3/t28-,29-,30-,31-,34+,35+,36+,37+,38-,39+,40-,41-,42?,44-,45-,46-,47-/m1/s1
InChIKeyCYNKEWVHVLJMKL-ABUPQEEUSA-N
MW770.02 g/mol
LogP10.14
Rot. Bonds6

About [(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] N,N-diphenylcarbamate

[(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] N,N-diphenylcarbamate (PubChem CID 159179671) has the molecular formula C47H63NO8 and a molecular weight of 770.02 g/mol. Its IUPAC name is [(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] N,N-diphenylcarbamate.

Molecular Properties

Compound Name[(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] N,N-diphenylcarbamate
PubChem CID159179671
Molecular FormulaC47H63NO8
Molecular Weight770.02 g/mol
Exact Mass769.46
IUPAC Name[(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] N,N-diphenylcarbamate
SMILESC[C@H]1[C@@H](C[C@H](OC(=O)N(c2ccccc2)c2ccccc2)C2O[C@@H]3C[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2C[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C47H63NO8/c1-28-17-19-36-30(3)38(50-40-26-44(5)23-21-34(28)46(36,40)55-53-44)25-39(51-43(49)48(32-13-9-7-10-14-32)33-15-11-8-12-16-33)42-31(4)37-20-18-29(2)35-22-24-45(6)27-41(52-42)47(35,37)56-54-45/h7-16,28-31,34-42H,17-27H2,1-6H3/t28-,29-,30-,31-,34+,35+,36+,37+,38-,39+,40-,41-,42?,44-,45-,46-,47-/m1/s1
InChIKeyCYNKEWVHVLJMKL-ABUPQEEUSA-N
XLogP10.14
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.02
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] N,N-diphenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] N,N-diphenylcarbamate?
The IUPAC name of [(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] N,N-diphenylcarbamate (CID 159179671) is [(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] N,N-diphenylcarbamate.
What is the SMILES notation for [(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] N,N-diphenylcarbamate?
The canonical SMILES for [(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] N,N-diphenylcarbamate is C[C@H]1[C@@H](C[C@H](OC(=O)N(c2ccccc2)c2ccccc2)C2O[C@@H]3C[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2C[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of [(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] N,N-diphenylcarbamate?
The InChIKey is CYNKEWVHVLJMKL-ABUPQEEUSA-N. The full InChI is InChI=1S/C47H63NO8/c1-28-17-19-36-30(3)38(50-40-26-44(5)23-21-34(28)46(36,40)55-53-44)25-39(51-43(49)48(32-13-9-7-10-14-32)33-15-11-8-12-16-33)42-31(4)37-20-18-29(2)35-22-24-45(6)27-41(52-42)47(35,37)56-54-45/h7-16,28-31,34-42H,17-27H2,1-6H3/t28-,29-,30-,31-,34+,35+,36+,37+,38-,39+,40-,41-,42?,44-,45-,46-,47-/m1/s1.
What are the key properties of [(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] N,N-diphenylcarbamate?
[(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] N,N-diphenylcarbamate has a molecular weight of 770.02 g/mol, XLogP of 10.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] N,N-diphenylcarbamate is sourced from PubChem (CID 159179671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).