tert-butyl N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6,17-dihydroxy-12-methoxy-2,5,7,16-tetramethylheptadeca-2,4,8,10,15-pentaenyl]carbamate

C27H45NO5 — CID 134982637

IUPACtert-butyl N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6,17-dihydroxy-12-methoxy-2,5,7,16-tetramethylheptadeca-2,4,8,10,15-pentaenyl]carbamate
SMILESCO[C@H](/C=C/C=C/[C@H](C)[C@H](O)/C(C)=C/C=C(\C)CNC(=O)OC(C)(C)C)CC/C=C(/C)CO
InChIInChI=1S/C27H45NO5/c1-20(18-28-26(31)33-27(5,6)7)16-17-23(4)25(30)22(3)13-9-10-14-24(32-8)15-11-12-21(2)19-29/h9-10,12-14,16-17,22,24-25,29-30H,11,15,18-19H2,1-8H3,(H,28,31)/b13-9+,14-10+,20-16+,21-12-,23-17+/t22-,24+,25-/m0/s1
InChIKeyAALRWKPOELHZIE-BQAHCDJYSA-N
MW463.66 g/mol
LogP5.25
Rot. Bonds13

About tert-butyl N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6,17-dihydroxy-12-methoxy-2,5,7,16-tetramethylheptadeca-2,4,8,10,15-pentaenyl]carbamate

tert-butyl N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6,17-dihydroxy-12-methoxy-2,5,7,16-tetramethylheptadeca-2,4,8,10,15-pentaenyl]carbamate (PubChem CID 134982637) has the molecular formula C27H45NO5 and a molecular weight of 463.66 g/mol. Its IUPAC name is tert-butyl N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6,17-dihydroxy-12-methoxy-2,5,7,16-tetramethylheptadeca-2,4,8,10,15-pentaenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6,17-dihydroxy-12-methoxy-2,5,7,16-tetramethylheptadeca-2,4,8,10,15-pentaenyl]carbamate
PubChem CID134982637
Molecular FormulaC27H45NO5
Molecular Weight463.66 g/mol
Exact Mass463.33
IUPAC Nametert-butyl N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6,17-dihydroxy-12-methoxy-2,5,7,16-tetramethylheptadeca-2,4,8,10,15-pentaenyl]carbamate
SMILESCO[C@H](/C=C/C=C/[C@H](C)[C@H](O)/C(C)=C/C=C(\C)CNC(=O)OC(C)(C)C)CC/C=C(/C)CO
InChIInChI=1S/C27H45NO5/c1-20(18-28-26(31)33-27(5,6)7)16-17-23(4)25(30)22(3)13-9-10-14-24(32-8)15-11-12-21(2)19-29/h9-10,12-14,16-17,22,24-25,29-30H,11,15,18-19H2,1-8H3,(H,28,31)/b13-9+,14-10+,20-16+,21-12-,23-17+/t22-,24+,25-/m0/s1
InChIKeyAALRWKPOELHZIE-BQAHCDJYSA-N
XLogP5.25
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6,17-dihydroxy-12-methoxy-2,5,7,16-tetramethylheptadeca-2,4,8,10,15-pentaenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6,17-dihydroxy-12-methoxy-2,5,7,16-tetramethylheptadeca-2,4,8,10,15-pentaenyl]carbamate?
The IUPAC name of tert-butyl N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6,17-dihydroxy-12-methoxy-2,5,7,16-tetramethylheptadeca-2,4,8,10,15-pentaenyl]carbamate (CID 134982637) is tert-butyl N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6,17-dihydroxy-12-methoxy-2,5,7,16-tetramethylheptadeca-2,4,8,10,15-pentaenyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6,17-dihydroxy-12-methoxy-2,5,7,16-tetramethylheptadeca-2,4,8,10,15-pentaenyl]carbamate?
The canonical SMILES for tert-butyl N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6,17-dihydroxy-12-methoxy-2,5,7,16-tetramethylheptadeca-2,4,8,10,15-pentaenyl]carbamate is CO[C@H](/C=C/C=C/[C@H](C)[C@H](O)/C(C)=C/C=C(\C)CNC(=O)OC(C)(C)C)CC/C=C(/C)CO.
What is the InChIKey of tert-butyl N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6,17-dihydroxy-12-methoxy-2,5,7,16-tetramethylheptadeca-2,4,8,10,15-pentaenyl]carbamate?
The InChIKey is AALRWKPOELHZIE-BQAHCDJYSA-N. The full InChI is InChI=1S/C27H45NO5/c1-20(18-28-26(31)33-27(5,6)7)16-17-23(4)25(30)22(3)13-9-10-14-24(32-8)15-11-12-21(2)19-29/h9-10,12-14,16-17,22,24-25,29-30H,11,15,18-19H2,1-8H3,(H,28,31)/b13-9+,14-10+,20-16+,21-12-,23-17+/t22-,24+,25-/m0/s1.
What are the key properties of tert-butyl N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6,17-dihydroxy-12-methoxy-2,5,7,16-tetramethylheptadeca-2,4,8,10,15-pentaenyl]carbamate?
tert-butyl N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6,17-dihydroxy-12-methoxy-2,5,7,16-tetramethylheptadeca-2,4,8,10,15-pentaenyl]carbamate has a molecular weight of 463.66 g/mol, XLogP of 5.25, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E,4E,6S,7S,8E,10E,12S,15Z)-6,17-dihydroxy-12-methoxy-2,5,7,16-tetramethylheptadeca-2,4,8,10,15-pentaenyl]carbamate is sourced from PubChem (CID 134982637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).