[3,5-diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate

C46H60N2O18 — CID 135071827

IUPAC[3,5-diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate
SMILESCC#CCCCCCOC1OC(C(=O)Nc2ccc(NC(=O)C3OC(OCCCCCC#CC)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C46H60N2O18/c1-9-11-13-15-17-19-25-57-45-41(63-31(7)53)37(61-29(5)51)35(59-27(3)49)39(65-45)43(55)47-33-21-23-34(24-22-33)48-44(56)40-36(60-28(4)50)38(62-30(6)52)42(64-32(8)54)46(66-40)58-26-20-18-16-14-12-10-2/h21-24,35-42,45-46H,13-20,25-26H2,1-8H3,(H,47,55)(H,48,56)
InChIKeyLRMSAEZYPLHIRW-UHFFFAOYSA-N
MW928.98 g/mol
LogP3.80
Rot. Bonds22

About [3,5-diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate

[3,5-diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate (PubChem CID 135071827) has the molecular formula C46H60N2O18 and a molecular weight of 928.98 g/mol. Its IUPAC name is [3,5-diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[3,5-diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate
PubChem CID135071827
Molecular FormulaC46H60N2O18
Molecular Weight928.98 g/mol
Exact Mass928.38
IUPAC Name[3,5-diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate
SMILESCC#CCCCCCOC1OC(C(=O)Nc2ccc(NC(=O)C3OC(OCCCCCC#CC)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C46H60N2O18/c1-9-11-13-15-17-19-25-57-45-41(63-31(7)53)37(61-29(5)51)35(59-27(3)49)39(65-45)43(55)47-33-21-23-34(24-22-33)48-44(56)40-36(60-28(4)50)38(62-30(6)52)42(64-32(8)54)46(66-40)58-26-20-18-16-14-12-10-2/h21-24,35-42,45-46H,13-20,25-26H2,1-8H3,(H,47,55)(H,48,56)
InChIKeyLRMSAEZYPLHIRW-UHFFFAOYSA-N
XLogP3.80
TPSA252.92 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.98
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [3,5-diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate with MolForge

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Related Compounds

C18H22Fno6
CID 3161585
2,3-Di(acetyloxy)-4-anilino-1-[1,2-di(acetyloxy)ethyl]-4-oxobutyl acetate
CID 228056
N-(2-fluorophenyl)-2,2,7,7-tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-5-carboxamide
CID 3161584
N-(4-fluorophenyl)-2,2,7,7-tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-5-carboxamide
CID 3161586
2,2,7,7-Tetramethyl-tetrahydrobis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-carboxylic acid, phenylamide
CID 537450
N~5~-(2-Fluorophenyl)-2,2,7,7-tetramethyltetrahydro-3AH-DI[1,3]dioxolo[4,5-B:4,5-D]pyran-5-carboxamide
CID 46262235
Rel-(3AR,5S,5AR,8AS,8BR)-N-(3-fluorophenyl)-2,2,7,7-tetramethyltetrahydro-3AH-bis[1,3]dioxolo[4,5-B:4',5'-D]pyran-5-carboxamide
CID 46262236
N~5~-(4-Fluorophenyl)-2,2,7,7-tetramethyltetrahydro-3AH-DI[1,3]dioxolo[4,5-B:4,5-D]pyran-5-carboxamide
CID 46262237
(5,7,24,25,26-Pentaacetyloxy-3,28-dioxo-9,22,35,36-tetraoxa-2,29-diazatetracyclo[28.2.2.14,8.123,27]hexatriaconta-1(33),30(34),31-trien-15-yn-6-yl) acetate
CID 135062914
(2R,3S,4S,5R,6S)-2-(acetoxymethyl)-6-(((2R,3R,4S,5S,6R)-4,5-diacetoxy-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3-yl)oxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889203
[2,3,4,5-Tetraacetyloxy-6-(2-fluoroanilino)-6-oxohexyl] acetate
CID 3593752
[2,3,4,5-Tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate
CID 3934754

Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate?
The IUPAC name of [3,5-diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate (CID 135071827) is [3,5-diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate.
What is the SMILES notation for [3,5-diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate?
The canonical SMILES for [3,5-diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate is CC#CCCCCCOC1OC(C(=O)Nc2ccc(NC(=O)C3OC(OCCCCCC#CC)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,5-diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate?
The InChIKey is LRMSAEZYPLHIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N2O18/c1-9-11-13-15-17-19-25-57-45-41(63-31(7)53)37(61-29(5)51)35(59-27(3)49)39(65-45)43(55)47-33-21-23-34(24-22-33)48-44(56)40-36(60-28(4)50)38(62-30(6)52)42(64-32(8)54)46(66-40)58-26-20-18-16-14-12-10-2/h21-24,35-42,45-46H,13-20,25-26H2,1-8H3,(H,47,55)(H,48,56).
What are the key properties of [3,5-diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate?
[3,5-diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate has a molecular weight of 928.98 g/mol, XLogP of 3.80, 22 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diacetyloxy-2-oct-6-ynoxy-6-[[4-[(3,4,5-triacetyloxy-6-oct-6-ynoxyoxane-2-carbonyl)amino]phenyl]carbamoyl]oxan-4-yl] acetate is sourced from PubChem (CID 135071827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).