[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

C46H64N4O13 — CID 136591682

IUPAC[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
SMILESCOCCN1CCN(/N=C/c2c3c(O)c4c(O)c(C)c5c(c4c2O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC)[C@@H](C)/C=C/C=C(/C)C(=O)N3)O5)CC1
InChIInChI=1S/C46H64N4O13/c1-24-13-12-14-25(2)45(57)48-36-31(23-47-50-18-16-49(17-19-50)20-22-58-9)39(54)33-34(40(36)55)38(53)29(6)43-35(33)44(56)46(8,63-43)61-21-15-32(59-10)26(3)42(62-30(7)51)28(5)37(52)27(4)41(24)60-11/h12-15,21,23-24,26-28,32,37,41-42,52-55H,16-20,22H2,1-11H3,(H,48,57)/b13-12+,21-15+,25-14-,47-23+/t24-,26+,27-,28+,32-,37+,41-,42+,46-/m0/s1
InChIKeyAYMPATWDZNYOSX-UTPSIECMSA-N
MW881.03 g/mol
LogP5.01
Rot. Bonds8

About [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (PubChem CID 136591682) has the molecular formula C46H64N4O13 and a molecular weight of 881.03 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

Molecular Properties

Compound Name[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
PubChem CID136591682
Molecular FormulaC46H64N4O13
Molecular Weight881.03 g/mol
Exact Mass880.45
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
SMILESCOCCN1CCN(/N=C/c2c3c(O)c4c(O)c(C)c5c(c4c2O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC)[C@@H](C)/C=C/C=C(/C)C(=O)N3)O5)CC1
InChIInChI=1S/C46H64N4O13/c1-24-13-12-14-25(2)45(57)48-36-31(23-47-50-18-16-49(17-19-50)20-22-58-9)39(54)33-34(40(36)55)38(53)29(6)43-35(33)44(56)46(8,63-43)61-21-15-32(59-10)26(3)42(62-30(7)51)28(5)37(52)27(4)41(24)60-11/h12-15,21,23-24,26-28,32,37,41-42,52-55H,16-20,22H2,1-11H3,(H,48,57)/b13-12+,21-15+,25-14-,47-23+/t24-,26+,27-,28+,32-,37+,41-,42+,46-/m0/s1
InChIKeyAYMPATWDZNYOSX-UTPSIECMSA-N
XLogP5.01
TPSA218.38 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.03
LogP ≤ 55.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?
The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (CID 136591682) is [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.
What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?
The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is COCCN1CCN(/N=C/c2c3c(O)c4c(O)c(C)c5c(c4c2O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC)[C@@H](C)/C=C/C=C(/C)C(=O)N3)O5)CC1.
What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?
The InChIKey is AYMPATWDZNYOSX-UTPSIECMSA-N. The full InChI is InChI=1S/C46H64N4O13/c1-24-13-12-14-25(2)45(57)48-36-31(23-47-50-18-16-49(17-19-50)20-22-58-9)39(54)33-34(40(36)55)38(53)29(6)43-35(33)44(56)46(8,63-43)61-21-15-32(59-10)26(3)42(62-30(7)51)28(5)37(52)27(4)41(24)60-11/h12-15,21,23-24,26-28,32,37,41-42,52-55H,16-20,22H2,1-11H3,(H,48,57)/b13-12+,21-15+,25-14-,47-23+/t24-,26+,27-,28+,32-,37+,41-,42+,46-/m0/s1.
What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?
[(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate has a molecular weight of 881.03 g/mol, XLogP of 5.01, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,9E,11S,12R,13S,14R,15R,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11,17-dimethoxy-26-[(E)-[4-(2-methoxyethyl)piperazin-1-yl]iminomethyl]-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is sourced from PubChem (CID 136591682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).