[(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-26-methylsulfonyloxy-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate

C30H34N2O12S2 — CID 173498301

IUPAC[(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-26-methylsulfonyloxy-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
SMILESCOc1c(C)cc2c(c1O)[C@@H]1N[C@H](C2)[C@H](O)N2C1[C@@H]1SC[C@H](OS(C)(=O)=O)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3
InChIInChI=1S/C30H34N2O12S2/c1-11-6-14-7-15-29(35)32-16-8-40-30(36)17(44-46(5,37)38)9-45-28(22(32)21(31-15)18(14)23(34)24(11)39-4)20-19(16)27-26(41-10-42-27)12(2)25(20)43-13(3)33/h6,15-17,21-22,28-29,31,34-35H,7-10H2,1-5H3/t15-,16+,17+,21+,22?,28-,29+/m1/s1
InChIKeyXKQSMXLKYBZVMH-JOWQGLGTSA-N
MW678.74 g/mol
LogP1.66
Rot. Bonds4

About [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-26-methylsulfonyloxy-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate

[(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-26-methylsulfonyloxy-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate (PubChem CID 173498301) has the molecular formula C30H34N2O12S2 and a molecular weight of 678.74 g/mol. Its IUPAC name is [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-26-methylsulfonyloxy-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-26-methylsulfonyloxy-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
PubChem CID173498301
Molecular FormulaC30H34N2O12S2
Molecular Weight678.74 g/mol
Exact Mass678.16
IUPAC Name[(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-26-methylsulfonyloxy-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
SMILESCOc1c(C)cc2c(c1O)[C@@H]1N[C@H](C2)[C@H](O)N2C1[C@@H]1SC[C@H](OS(C)(=O)=O)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3
InChIInChI=1S/C30H34N2O12S2/c1-11-6-14-7-15-29(35)32-16-8-40-30(36)17(44-46(5,37)38)9-45-28(22(32)21(31-15)18(14)23(34)24(11)39-4)20-19(16)27-26(41-10-42-27)12(2)25(20)43-13(3)33/h6,15-17,21-22,28-29,31,34-35H,7-10H2,1-5H3/t15-,16+,17+,21+,22?,28-,29+/m1/s1
InChIKeyXKQSMXLKYBZVMH-JOWQGLGTSA-N
XLogP1.66
TPSA179.39 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.74
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-26-methylsulfonyloxy-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-26-methylsulfonyloxy-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?
The IUPAC name of [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-26-methylsulfonyloxy-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate (CID 173498301) is [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-26-methylsulfonyloxy-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate.
What is the SMILES notation for [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-26-methylsulfonyloxy-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?
The canonical SMILES for [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-26-methylsulfonyloxy-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate is COc1c(C)cc2c(c1O)[C@@H]1N[C@H](C2)[C@H](O)N2C1[C@@H]1SC[C@H](OS(C)(=O)=O)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3.
What is the InChIKey of [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-26-methylsulfonyloxy-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?
The InChIKey is XKQSMXLKYBZVMH-JOWQGLGTSA-N. The full InChI is InChI=1S/C30H34N2O12S2/c1-11-6-14-7-15-29(35)32-16-8-40-30(36)17(44-46(5,37)38)9-45-28(22(32)21(31-15)18(14)23(34)24(11)39-4)20-19(16)27-26(41-10-42-27)12(2)25(20)43-13(3)33/h6,15-17,21-22,28-29,31,34-35H,7-10H2,1-5H3/t15-,16+,17+,21+,22?,28-,29+/m1/s1.
What are the key properties of [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-26-methylsulfonyloxy-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?
[(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-26-methylsulfonyloxy-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate has a molecular weight of 678.74 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,11R,12S,14R,26R)-5,12-dihydroxy-6-methoxy-7,21-dimethyl-26-methylsulfonyloxy-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate is sourced from PubChem (CID 173498301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).