(4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C54H85N5O17 — CID 154437283

IUPAC(4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCOC(C[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](COC2OC(C)C(O)C(OC)C2OC)C(CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1OC1OC(C)C(O)C(N(C)CCc2cn(CCc3ccc([N+](=O)[O-])cc3)nn2)C1O)OCC
InChIInChI=1S/C54H85N5O17/c1-12-43-38(30-72-54-52(69-11)51(68-10)48(64)35(8)74-54)25-31(4)15-20-41(60)32(5)26-37(27-45(70-13-2)71-14-3)50(33(6)42(61)28-44(62)75-43)76-53-49(65)46(47(63)34(7)73-53)57(9)23-22-39-29-58(56-55-39)24-21-36-16-18-40(19-17-36)59(66)67/h15-20,25,29,32-35,37-38,42-43,45-54,61,63-65H,12-14,21-24,26-28,30H2,1-11H3/b20-15+,31-25+/t32-,33+,34?,35?,37-,38-,42-,43?,46?,47?,48?,49?,50-,51?,52?,53?,54?/m1/s1
InChIKeyINHWDCQINOSKKL-UEEMVHBZSA-N
MW1076.29 g/mol
LogP4.12
Rot. Bonds22

About (4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

(4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 154437283) has the molecular formula C54H85N5O17 and a molecular weight of 1076.29 g/mol. Its IUPAC name is (4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

Compound Name(4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
PubChem CID154437283
Molecular FormulaC54H85N5O17
Molecular Weight1076.29 g/mol
Exact Mass1075.59
IUPAC Name(4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
SMILESCCOC(C[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](COC2OC(C)C(O)C(OC)C2OC)C(CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1OC1OC(C)C(O)C(N(C)CCc2cn(CCc3ccc([N+](=O)[O-])cc3)nn2)C1O)OCC
InChIInChI=1S/C54H85N5O17/c1-12-43-38(30-72-54-52(69-11)51(68-10)48(64)35(8)74-54)25-31(4)15-20-41(60)32(5)26-37(27-45(70-13-2)71-14-3)50(33(6)42(61)28-44(62)75-43)76-53-49(65)46(47(63)34(7)73-53)57(9)23-22-39-29-58(56-55-39)24-21-36-16-18-40(19-17-36)59(66)67/h15-20,25,29,32-35,37-38,42-43,45-54,61,63-65H,12-14,21-24,26-28,30H2,1-11H3/b20-15+,31-25+/t32-,33+,34?,35?,37-,38-,42-,43?,46?,47?,48?,49?,50-,51?,52?,53?,54?/m1/s1
InChIKeyINHWDCQINOSKKL-UEEMVHBZSA-N
XLogP4.12
TPSA275.22 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.29
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The IUPAC name of (4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 154437283) is (4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.
What is the SMILES notation for (4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The canonical SMILES for (4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is CCOC(C[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](COC2OC(C)C(O)C(OC)C2OC)C(CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1OC1OC(C)C(O)C(N(C)CCc2cn(CCc3ccc([N+](=O)[O-])cc3)nn2)C1O)OCC.
What is the InChIKey of (4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
The InChIKey is INHWDCQINOSKKL-UEEMVHBZSA-N. The full InChI is InChI=1S/C54H85N5O17/c1-12-43-38(30-72-54-52(69-11)51(68-10)48(64)35(8)74-54)25-31(4)15-20-41(60)32(5)26-37(27-45(70-13-2)71-14-3)50(33(6)42(61)28-44(62)75-43)76-53-49(65)46(47(63)34(7)73-53)57(9)23-22-39-29-58(56-55-39)24-21-36-16-18-40(19-17-36)59(66)67/h15-20,25,29,32-35,37-38,42-43,45-54,61,63-65H,12-14,21-24,26-28,30H2,1-11H3/b20-15+,31-25+/t32-,33+,34?,35?,37-,38-,42-,43?,46?,47?,48?,49?,50-,51?,52?,53?,54?/m1/s1.
What are the key properties of (4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?
(4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 1076.29 g/mol, XLogP of 4.12, 22 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R,9R,11E,13E,15R)-7-(2,2-diethoxyethyl)-6-[3,5-dihydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 154437283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).