[(7R,11S,12R,13R,14R,15R,16R,17R,18S)-2,15,17-trihydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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

C37H45NO13 — CID 162996130

About [(7R,11S,12R,13R,14R,15R,16R,17R,18S)-2,15,17-trihydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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

[(7R,11S,12R,13R,14R,15R,16R,17R,18S)-2,15,17-trihydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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 162996130) has the molecular formula C37H45NO13 and a molecular weight of 711.76 g/mol. Its IUPAC name is [(7R,11S,12R,13R,14R,15R,16R,17R,18S)-2,15,17-trihydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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: [(7R,11S,12R,13R,14R,15R,16R,17R,18S)-2,15,17-trihydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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: 162996130
• Molecular Formula: C37H45NO13
• Molecular Weight: 711.76 g/mol
• Exact Mass: 711.29
• IUPAC Name: [(7R,11S,12R,13R,14R,15R,16R,17R,18S)-2,15,17-trihydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(CO)=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)C4=O
• InChI: InChI=1S/C37H45NO13/c1-16-10-9-11-22(15-39)36(47)38-23-14-24(41)26-27(32(23)45)31(44)20(5)34-28(26)35(46)37(7,51-34)49-13-12-25(48-8)17(2)33(50-21(6)40)19(4)30(43)18(3)29(16)42/h9-14,16-19,25,29-30,33,39,42-44H,15H2,1-8H3,(H,38,47)/t16-,17+,18+,19+,25-,29+,30+,33-,37+/m0/s1
• InChIKey: LEKDKIPWJDVFIJ-PXTCUJHOSA-N
• XLogP: 2.60
• TPSA: 215.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.76
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7R,11S,12R,13R,14R,15R,16R,17R,18S)-2,15,17-trihydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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 [(7R,11S,12R,13R,14R,15R,16R,17R,18S)-2,15,17-trihydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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 162996130) is [(7R,11S,12R,13R,14R,15R,16R,17R,18S)-2,15,17-trihydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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 [(7R,11S,12R,13R,14R,15R,16R,17R,18S)-2,15,17-trihydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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 [(7R,11S,12R,13R,14R,15R,16R,17R,18S)-2,15,17-trihydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(CO)=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)C4=O.

What is the InChIKey of [(7R,11S,12R,13R,14R,15R,16R,17R,18S)-2,15,17-trihydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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 LEKDKIPWJDVFIJ-PXTCUJHOSA-N. The full InChI is InChI=1S/C37H45NO13/c1-16-10-9-11-22(15-39)36(47)38-23-14-24(41)26-27(32(23)45)31(44)20(5)34-28(26)35(46)37(7,51-34)49-13-12-25(48-8)17(2)33(50-21(6)40)19(4)30(43)18(3)29(16)42/h9-14,16-19,25,29-30,33,39,42-44H,15H2,1-8H3,(H,38,47)/t16-,17+,18+,19+,25-,29+,30+,33-,37+/m0/s1.

What are the key properties of [(7R,11S,12R,13R,14R,15R,16R,17R,18S)-2,15,17-trihydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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?

[(7R,11S,12R,13R,14R,15R,16R,17R,18S)-2,15,17-trihydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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 711.76 g/mol, XLogP of 2.60, 3 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,11S,12R,13R,14R,15R,16R,17R,18S)-2,15,17-trihydroxy-22-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18-hexamethyl-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 162996130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).