[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-(4-methylphenyl)sulfonyloxy-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate

C44H51NO14S — CID 57401461

IUPAC[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-(4-methylphenyl)sulfonyloxy-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate
SMILESCO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OS(=O)(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIInChI=1S/C44H51NO14S/c1-21-14-16-29(17-15-21)60(53,54)59-41-27(7)40-35-33-31(47)20-30(38(50)34(33)41)45-43(52)23(3)13-11-12-22(2)36(48)25(5)37(49)26(6)39(57-28(8)46)24(4)32(55-10)18-19-56-44(9,58-40)42(35)51/h11-20,22,24-26,32,36-37,39,48-49H,1-10H3,(H,45,52)/b12-11+,19-18+,23-13-/t22-,24+,25+,26+,32-,36-,37+,39+,44-/m0/s1
InChIKeyAQTBWWXWPLHUCJ-PQBMYWSQSA-N
MW849.95 g/mol
LogP5.00
Rot. Bonds5

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-(4-methylphenyl)sulfonyloxy-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-(4-methylphenyl)sulfonyloxy-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate (PubChem CID 57401461) has the molecular formula C44H51NO14S and a molecular weight of 849.95 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-(4-methylphenyl)sulfonyloxy-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate.

Molecular Properties

Compound Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-(4-methylphenyl)sulfonyloxy-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate
PubChem CID57401461
Molecular FormulaC44H51NO14S
Molecular Weight849.95 g/mol
Exact Mass849.30
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-(4-methylphenyl)sulfonyloxy-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate
SMILESCO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OS(=O)(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIInChI=1S/C44H51NO14S/c1-21-14-16-29(17-15-21)60(53,54)59-41-27(7)40-35-33-31(47)20-30(38(50)34(33)41)45-43(52)23(3)13-11-12-22(2)36(48)25(5)37(49)26(6)39(57-28(8)46)24(4)32(55-10)18-19-56-44(9,58-40)42(35)51/h11-20,22,24-26,32,36-37,39,48-49H,1-10H3,(H,45,52)/b12-11+,19-18+,23-13-/t22-,24+,25+,26+,32-,36-,37+,39+,44-/m0/s1
InChIKeyAQTBWWXWPLHUCJ-PQBMYWSQSA-N
XLogP5.00
TPSA218.13 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.95
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-(4-methylphenyl)sulfonyloxy-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-(4-methylphenyl)sulfonyloxy-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate?
The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-(4-methylphenyl)sulfonyloxy-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate (CID 57401461) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-(4-methylphenyl)sulfonyloxy-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate.
What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-(4-methylphenyl)sulfonyloxy-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate?
The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-(4-methylphenyl)sulfonyloxy-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OS(=O)(=O)c4ccc(C)cc4)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O.
What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-(4-methylphenyl)sulfonyloxy-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate?
The InChIKey is AQTBWWXWPLHUCJ-PQBMYWSQSA-N. The full InChI is InChI=1S/C44H51NO14S/c1-21-14-16-29(17-15-21)60(53,54)59-41-27(7)40-35-33-31(47)20-30(38(50)34(33)41)45-43(52)23(3)13-11-12-22(2)36(48)25(5)37(49)26(6)39(57-28(8)46)24(4)32(55-10)18-19-56-44(9,58-40)42(35)51/h11-20,22,24-26,32,36-37,39,48-49H,1-10H3,(H,45,52)/b12-11+,19-18+,23-13-/t22-,24+,25+,26+,32-,36-,37+,39+,44-/m0/s1.
What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-(4-methylphenyl)sulfonyloxy-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate?
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-(4-methylphenyl)sulfonyloxy-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate has a molecular weight of 849.95 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2-(4-methylphenyl)sulfonyloxy-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl] acetate is sourced from PubChem (CID 57401461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).