(1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-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(23),16(20),21-hexaen-27-one

C29H34N2O8S — CID 58843789

About (1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-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(23),16(20),21-hexaen-27-one

(1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-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(23),16(20),21-hexaen-27-one (PubChem CID 58843789) has the molecular formula C29H34N2O8S and a molecular weight of 570.66 g/mol. Its IUPAC name is (1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-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(23),16(20),21-hexaen-27-one.

Molecular Properties

• Compound Name: (1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-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(23),16(20),21-hexaen-27-one
• PubChem CID: 58843789
• Molecular Formula: C29H34N2O8S
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.20
• IUPAC Name: (1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-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(23),16(20),21-hexaen-27-one
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@H](C)C(=O)OC[C@H](c5c6c(c(C)c(O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C
• InChI: InChI=1S/C29H34N2O8S/c1-11-6-14-7-15-28(34)31-16-8-37-29(35)12(2)9-40-27(19-18(16)26-25(38-10-39-26)13(3)22(19)32)21(31)20(30(15)4)17(14)23(33)24(11)36-5/h6,12,15-16,20-21,27-28,32-34H,7-10H2,1-5H3/t12-,15-,16+,20+,21?,27+,28-/m0/s1
• InChIKey: AHKCCDZXJRNNFR-RMBWKPPASA-N
• XLogP: 3.07
• TPSA: 121.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-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(23),16(20),21-hexaen-27-one?

The IUPAC name of (1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-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(23),16(20),21-hexaen-27-one (CID 58843789) is (1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-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(23),16(20),21-hexaen-27-one.

What is the SMILES notation for (1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-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(23),16(20),21-hexaen-27-one?

The canonical SMILES for (1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-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(23),16(20),21-hexaen-27-one is COc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SC[C@H](C)C(=O)OC[C@H](c5c6c(c(C)c(O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C.

What is the InChIKey of (1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-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(23),16(20),21-hexaen-27-one?

The InChIKey is AHKCCDZXJRNNFR-RMBWKPPASA-N. The full InChI is InChI=1S/C29H34N2O8S/c1-11-6-14-7-15-28(34)31-16-8-37-29(35)12(2)9-40-27(19-18(16)26-25(38-10-39-26)13(3)22(19)32)21(31)20(30(15)4)17(14)23(33)24(11)36-5/h6,12,15-16,20-21,27-28,32-34H,7-10H2,1-5H3/t12-,15-,16+,20+,21?,27+,28-/m0/s1.

What are the key properties of (1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-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(23),16(20),21-hexaen-27-one?

(1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-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(23),16(20),21-hexaen-27-one has a molecular weight of 570.66 g/mol, XLogP of 3.07, 1 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,11S,12S,14S,26R)-5,12,22-trihydroxy-6-methoxy-7,21,26,30-tetramethyl-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(23),16(20),21-hexaen-27-one is sourced from PubChem (CID 58843789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).