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

C37H44INO11 — CID 129311511

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

[(7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,17-dihydroxy-15-iodo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (PubChem CID 129311511) has the molecular formula C37H44INO11 and a molecular weight of 805.66 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,17-dihydroxy-15-iodo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,17-dihydroxy-15-iodo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• PubChem CID: 129311511
• Molecular Formula: C37H44INO11
• Molecular Weight: 805.66 g/mol
• Exact Mass: 805.20
• IUPAC Name: [(7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,17-dihydroxy-15-iodo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)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](I)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
• InChI: InChI=1S/C37H44INO11/c1-16-11-10-12-17(2)36(46)39-23-15-24(41)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)40)20(5)29(38)19(4)30(16)42/h10-16,18-20,25,29-30,33,42-43H,1-9H3,(H,39,46)/b11-10+,14-13+,17-12-/t16-,18+,19-,20+,25-,29+,30-,33+,37-/m0/s1
• InChIKey: NBYQSWJSMQLCDM-HFVUXLBESA-N
• XLogP: 5.07
• TPSA: 174.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.66
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,17-dihydroxy-15-iodo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (CID 129311511) is [(7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,17-dihydroxy-15-iodo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

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

The canonical SMILES for [(7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,17-dihydroxy-15-iodo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)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](I)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O.

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

The InChIKey is NBYQSWJSMQLCDM-HFVUXLBESA-N. The full InChI is InChI=1S/C37H44INO11/c1-16-11-10-12-17(2)36(46)39-23-15-24(41)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)40)20(5)29(38)19(4)30(16)42/h10-16,18-20,25,29-30,33,42-43H,1-9H3,(H,39,46)/b11-10+,14-13+,17-12-/t16-,18+,19-,20+,25-,29+,30-,33+,37-/m0/s1.

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

[(7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,17-dihydroxy-15-iodo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate has a molecular weight of 805.66 g/mol, XLogP of 5.07, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13R,14S,15R,16R,17S,18S,19E,21Z)-2,17-dihydroxy-15-iodo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is sourced from PubChem (CID 129311511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).