[(7R,11S,12R,13S,14R,15R,16R,17S,18S)-15,17,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate

C37H45NO12 — CID 162943615

About [(7R,11S,12R,13S,14R,15R,16R,17S,18S)-15,17,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate

[(7R,11S,12R,13S,14R,15R,16R,17S,18S)-15,17,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate (PubChem CID 162943615) has the molecular formula C37H45NO12 and a molecular weight of 695.76 g/mol. Its IUPAC name is [(7R,11S,12R,13S,14R,15R,16R,17S,18S)-15,17,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7R,11S,12R,13S,14R,15R,16R,17S,18S)-15,17,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate
• PubChem CID: 162943615
• Molecular Formula: C37H45NO12
• Molecular Weight: 695.76 g/mol
• Exact Mass: 695.29
• IUPAC Name: [(7R,11S,12R,13S,14R,15R,16R,17S,18S)-15,17,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate
• SMILES: CO[C@H]1C=CO[C@]2(C)Oc3c(C)cc4c(c3C2=O)C(=O)C(=O)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-27-30(42)23-15-18(3)33-26(25(23)31(43)32(27)44)35(45)37(8,50-33)48-14-13-24(47-9)19(4)34(49-22(7)39)21(6)29(41)20(5)28(16)40/h10-16,19-21,24,28-29,34,40-42H,1-9H3,(H,38,46)/t16-,19+,20+,21+,24-,28-,29+,34+,37+/m0/s1
• InChIKey: SZSDVCVVWQVPID-BDANTEANSA-N
• XLogP: 3.65
• TPSA: 194.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.76
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7R,11S,12R,13S,14R,15R,16R,17S,18S)-15,17,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate?

The IUPAC name of [(7R,11S,12R,13S,14R,15R,16R,17S,18S)-15,17,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate (CID 162943615) is [(7R,11S,12R,13S,14R,15R,16R,17S,18S)-15,17,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate.

What is the SMILES notation for [(7R,11S,12R,13S,14R,15R,16R,17S,18S)-15,17,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate?

The canonical SMILES for [(7R,11S,12R,13S,14R,15R,16R,17S,18S)-15,17,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate is CO[C@H]1C=CO[C@]2(C)Oc3c(C)cc4c(c3C2=O)C(=O)C(=O)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7R,11S,12R,13S,14R,15R,16R,17S,18S)-15,17,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate?

The InChIKey is SZSDVCVVWQVPID-BDANTEANSA-N. The full InChI is InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-27-30(42)23-15-18(3)33-26(25(23)31(43)32(27)44)35(45)37(8,50-33)48-14-13-24(47-9)19(4)34(49-22(7)39)21(6)29(41)20(5)28(16)40/h10-16,19-21,24,28-29,34,40-42H,1-9H3,(H,38,46)/t16-,19+,20+,21+,24-,28-,29+,34+,37+/m0/s1.

What are the key properties of [(7R,11S,12R,13S,14R,15R,16R,17S,18S)-15,17,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate?

[(7R,11S,12R,13S,14R,15R,16R,17S,18S)-15,17,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate has a molecular weight of 695.76 g/mol, XLogP of 3.65, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,11S,12R,13S,14R,15R,16R,17S,18S)-15,17,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,26,27-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate is sourced from PubChem (CID 162943615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).