[12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate

C70H73NO11S2 — CID 163051440

IUPAC[12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate
SMILESCOCC1C#CC2CC3CSSCCOc4cc5c(cc4O)CC4C(O)CC6c7cc(O)c(OC)cc7CC7C(OC(C)=O)CC(CC5C4C67C=Cc4ccccc4)OC(=O)C(C2)(C3)c2ccc3cc(O)cc(c3c2)-c2cccc(c2)CNC1
InChIInChI=1S/C70H73NO11S2/c1-40(72)81-64-30-52-29-57-55-32-66(62(75)25-48(55)23-58-61(74)33-59-56-31-63(76)65(79-3)26-49(56)24-60(64)70(59,67(57)58)17-16-41-8-5-4-6-9-41)80-18-19-83-84-39-45-20-42-12-13-44(38-78-2)37-71-36-43-10-7-11-46(21-43)54-28-51(73)22-47-14-15-50(27-53(47)54)69(34-42,35-45)68(77)82-52/h4-11,14-17,21-22,25-28,31-32,42,44-45,52,57-61,64,67,71,73-76H,18-20,23-24,29-30,33-39H2,1-3H3
InChIKeyLMIJTOVFDKWAAJ-UHFFFAOYSA-N
MW1168.48 g/mol
LogP12.06
Rot. Bonds6

About [12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate

[12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate (PubChem CID 163051440) has the molecular formula C70H73NO11S2 and a molecular weight of 1168.48 g/mol. Its IUPAC name is [12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate.

Molecular Properties

Compound Name[12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate
PubChem CID163051440
Molecular FormulaC70H73NO11S2
Molecular Weight1168.48 g/mol
Exact Mass1167.46
IUPAC Name[12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate
SMILESCOCC1C#CC2CC3CSSCCOc4cc5c(cc4O)CC4C(O)CC6c7cc(O)c(OC)cc7CC7C(OC(C)=O)CC(CC5C4C67C=Cc4ccccc4)OC(=O)C(C2)(C3)c2ccc3cc(O)cc(c3c2)-c2cccc(c2)CNC1
InChIInChI=1S/C70H73NO11S2/c1-40(72)81-64-30-52-29-57-55-32-66(62(75)25-48(55)23-58-61(74)33-59-56-31-63(76)65(79-3)26-49(56)24-60(64)70(59,67(57)58)17-16-41-8-5-4-6-9-41)80-18-19-83-84-39-45-20-42-12-13-44(38-78-2)37-71-36-43-10-7-11-46(21-43)54-28-51(73)22-47-14-15-50(27-53(47)54)69(34-42,35-45)68(77)82-52/h4-11,14-17,21-22,25-28,31-32,42,44-45,52,57-61,64,67,71,73-76H,18-20,23-24,29-30,33-39H2,1-3H3
InChIKeyLMIJTOVFDKWAAJ-UHFFFAOYSA-N
XLogP12.06
TPSA173.24 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.48
LogP ≤ 512.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate?
The IUPAC name of [12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate (CID 163051440) is [12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate.
What is the SMILES notation for [12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate?
The canonical SMILES for [12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate is COCC1C#CC2CC3CSSCCOc4cc5c(cc4O)CC4C(O)CC6c7cc(O)c(OC)cc7CC7C(OC(C)=O)CC(CC5C4C67C=Cc4ccccc4)OC(=O)C(C2)(C3)c2ccc3cc(O)cc(c3c2)-c2cccc(c2)CNC1.
What is the InChIKey of [12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate?
The InChIKey is LMIJTOVFDKWAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H73NO11S2/c1-40(72)81-64-30-52-29-57-55-32-66(62(75)25-48(55)23-58-61(74)33-59-56-31-63(76)65(79-3)26-49(56)24-60(64)70(59,67(57)58)17-16-41-8-5-4-6-9-41)80-18-19-83-84-39-45-20-42-12-13-44(38-78-2)37-71-36-43-10-7-11-46(21-43)54-28-51(73)22-47-14-15-50(27-53(47)54)69(34-42,35-45)68(77)82-52/h4-11,14-17,21-22,25-28,31-32,42,44-45,52,57-61,64,67,71,73-76H,18-20,23-24,29-30,33-39H2,1-3H3.
What are the key properties of [12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate?
[12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate has a molecular weight of 1168.48 g/mol, XLogP of 12.06, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [12,36,41,46-tetrahydroxy-47-methoxy-23-(methoxymethyl)-5-oxo-52-(2-phenylethenyl)-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate is sourced from PubChem (CID 163051440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).