[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-methoxyphenyl)acetate

C45H70N4O11 — CID 136954708

IUPAC[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-methoxyphenyl)acetate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(OC)cc2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)/C(=N\N=C(/C)c2ccc[nH]2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C45H70N4O11/c1-14-35-45(9,54)40(52)27(4)37(48-47-30(7)33-16-15-21-46-33)25(2)24-44(8,56-13)41(60-43-38(51)34(49(10)11)22-26(3)57-43)28(5)39(29(6)42(53)58-35)59-36(50)23-31-17-19-32(55-12)20-18-31/h15-21,25-29,34-35,38-41,43,46,51-52,54H,14,22-24H2,1-13H3/b47-30+,48-37+/t25-,26?,27+,28+,29-,34?,35-,38?,39+,40-,41-,43?,44-,45-/m1/s1
InChIKeyMMISEBUCCNIBJA-CHKRKVBNSA-N
MW843.07 g/mol
LogP4.94
Rot. Bonds11

About [(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-methoxyphenyl)acetate

[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-methoxyphenyl)acetate (PubChem CID 136954708) has the molecular formula C45H70N4O11 and a molecular weight of 843.07 g/mol. Its IUPAC name is [(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-methoxyphenyl)acetate
PubChem CID136954708
Molecular FormulaC45H70N4O11
Molecular Weight843.07 g/mol
Exact Mass842.50
IUPAC Name[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-methoxyphenyl)acetate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(OC)cc2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)/C(=N\N=C(/C)c2ccc[nH]2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C45H70N4O11/c1-14-35-45(9,54)40(52)27(4)37(48-47-30(7)33-16-15-21-46-33)25(2)24-44(8,56-13)41(60-43-38(51)34(49(10)11)22-26(3)57-43)28(5)39(29(6)42(53)58-35)59-36(50)23-31-17-19-32(55-12)20-18-31/h15-21,25-29,34-35,38-41,43,46,51-52,54H,14,22-24H2,1-13H3/b47-30+,48-37+/t25-,26?,27+,28+,29-,34?,35-,38?,39+,40-,41-,43?,44-,45-/m1/s1
InChIKeyMMISEBUCCNIBJA-CHKRKVBNSA-N
XLogP4.94
TPSA193.96 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.07
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-methoxyphenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-methoxyphenyl)acetate (CID 136954708) is [(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-methoxyphenyl)acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(OC)cc2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)/C(=N\N=C(/C)c2ccc[nH]2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of [(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-methoxyphenyl)acetate?
The InChIKey is MMISEBUCCNIBJA-CHKRKVBNSA-N. The full InChI is InChI=1S/C45H70N4O11/c1-14-35-45(9,54)40(52)27(4)37(48-47-30(7)33-16-15-21-46-33)25(2)24-44(8,56-13)41(60-43-38(51)34(49(10)11)22-26(3)57-43)28(5)39(29(6)42(53)58-35)59-36(50)23-31-17-19-32(55-12)20-18-31/h15-21,25-29,34-35,38-41,43,46,51-52,54H,14,22-24H2,1-13H3/b47-30+,48-37+/t25-,26?,27+,28+,29-,34?,35-,38?,39+,40-,41-,43?,44-,45-/m1/s1.
What are the key properties of [(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-methoxyphenyl)acetate?
[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-methoxyphenyl)acetate has a molecular weight of 843.07 g/mol, XLogP of 4.94, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(E)-1-(1H-pyrrol-2-yl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 136954708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).