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

C38H49N5O12 — CID 135853469

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

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-27-[(E)-carbamimidoyldiazenyl]oxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (PubChem CID 135853469) has the molecular formula C38H49N5O12 and a molecular weight of 767.83 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-27-[(E)-carbamimidoyldiazenyl]oxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-27-[(E)-carbamimidoyldiazenyl]oxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• PubChem CID: 135853469
• Molecular Formula: C38H49N5O12
• Molecular Weight: 767.83 g/mol
• Exact Mass: 767.34
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-27-[(E)-carbamimidoyldiazenyl]oxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• SMILES: [H]/N=C(N)/N=N/Oc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)C(=O)N2)O4
• InChI: InChI=1S/C38H49N5O12/c1-16-11-10-12-17(2)36(50)41-23-15-25(55-43-42-37(39)40)26-27(32(23)48)31(47)21(6)34-28(26)35(49)38(8,54-34)52-14-13-24(51-9)18(3)33(53-22(7)44)20(5)30(46)19(4)29(16)45/h10-16,18-20,24,29-30,33,45-48H,1-9H3,(H3,39,40)(H,41,50)/b11-10+,14-13+,17-12+,43-42+/t16-,18+,19+,20+,24-,29-,30+,33+,38-/m0/s1
• InChIKey: IXVPVMGDOCVQIC-NKQOOODRSA-N
• XLogP: 4.69
• TPSA: 264.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.83
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-27-[(E)-carbamimidoyldiazenyl]oxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (CID 135853469) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-27-[(E)-carbamimidoyldiazenyl]oxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

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

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-27-[(E)-carbamimidoyldiazenyl]oxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is [H]/N=C(N)/N=N/Oc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)C(=O)N2)O4.

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

The InChIKey is IXVPVMGDOCVQIC-NKQOOODRSA-N. The full InChI is InChI=1S/C38H49N5O12/c1-16-11-10-12-17(2)36(50)41-23-15-25(55-43-42-37(39)40)26-27(32(23)48)31(47)21(6)34-28(26)35(49)38(8,54-34)52-14-13-24(51-9)18(3)33(53-22(7)44)20(5)30(46)19(4)29(16)45/h10-16,18-20,24,29-30,33,45-48H,1-9H3,(H3,39,40)(H,41,50)/b11-10+,14-13+,17-12+,43-42+/t16-,18+,19+,20+,24-,29-,30+,33+,38-/m0/s1.

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

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-27-[(E)-carbamimidoyldiazenyl]oxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate has a molecular weight of 767.83 g/mol, XLogP of 4.69, 4 rotatable bonds, 7 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,21E)-27-[(E)-carbamimidoyldiazenyl]oxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is sourced from PubChem (CID 135853469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).