(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-26-bromo-2,15,17-trihydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone

C36H44BrNO10 — CID 90294665

About (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-26-bromo-2,15,17-trihydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone

(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-26-bromo-2,15,17-trihydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone (PubChem CID 90294665) has the molecular formula C36H44BrNO10 and a molecular weight of 730.65 g/mol. Its IUPAC name is (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-26-bromo-2,15,17-trihydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone.

Molecular Properties

• Compound Name: (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-26-bromo-2,15,17-trihydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone
• PubChem CID: 90294665
• Molecular Formula: C36H44BrNO10
• Molecular Weight: 730.65 g/mol
• Exact Mass: 729.21
• IUPAC Name: (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-26-bromo-2,15,17-trihydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone
• SMILES: C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](C)[C@H](C)[C@@H](CO)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Br)=C(NC1=O)C4=O
• InChI: InChI=1S/C36H44BrNO10/c1-15-10-9-11-16(2)35(46)38-27-26(37)31(43)23-24(32(27)44)30(42)21(7)33-25(23)34(45)36(8,48-33)47-13-12-22(14-39)18(4)17(3)19(5)29(41)20(6)28(15)40/h9-13,15,17-20,22,28-29,39-42H,14H2,1-8H3,(H,38,46)/b10-9+,13-12+,16-11-/t15-,17+,18-,19-,20+,22+,28-,29-,36-/m0/s1
• InChIKey: IGGIOSRATCWDIB-YKQVLZQVSA-N
• XLogP: 4.65
• TPSA: 179.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-26-bromo-2,15,17-trihydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone?

The IUPAC name of (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-26-bromo-2,15,17-trihydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone (CID 90294665) is (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-26-bromo-2,15,17-trihydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone.

What is the SMILES notation for (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-26-bromo-2,15,17-trihydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone?

The canonical SMILES for (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-26-bromo-2,15,17-trihydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone is C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](C)[C@H](C)[C@@H](CO)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(Br)=C(NC1=O)C4=O.

What is the InChIKey of (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-26-bromo-2,15,17-trihydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone?

The InChIKey is IGGIOSRATCWDIB-YKQVLZQVSA-N. The full InChI is InChI=1S/C36H44BrNO10/c1-15-10-9-11-16(2)35(46)38-27-26(37)31(43)23-24(32(27)44)30(42)21(7)33-25(23)34(45)36(8,48-33)47-13-12-22(14-39)18(4)17(3)19(5)29(41)20(6)28(15)40/h9-13,15,17-20,22,28-29,39-42H,14H2,1-8H3,(H,38,46)/b10-9+,13-12+,16-11-/t15-,17+,18-,19-,20+,22+,28-,29-,36-/m0/s1.

What are the key properties of (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-26-bromo-2,15,17-trihydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone?

(7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-26-bromo-2,15,17-trihydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone has a molecular weight of 730.65 g/mol, XLogP of 4.65, 1 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9E,11R,12S,13R,14S,15S,16R,17S,18S,19E,21Z)-26-bromo-2,15,17-trihydroxy-11-(hydroxymethyl)-3,7,12,13,14,16,18,22-octamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone is sourced from PubChem (CID 90294665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).