[(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] cyclohexanecarboxylate

C44H55NO13 — CID 71965899

About [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] cyclohexanecarboxylate

[(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] cyclohexanecarboxylate (PubChem CID 71965899) has the molecular formula C44H55NO13 and a molecular weight of 805.92 g/mol. Its IUPAC name is [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] cyclohexanecarboxylate
• PubChem CID: 71965899
• Molecular Formula: C44H55NO13
• Molecular Weight: 805.92 g/mol
• Exact Mass: 805.37
• IUPAC Name: [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] cyclohexanecarboxylate
• SMILES: CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)C4CCCCC4)c4c(c3C2=O)C(=O)C=C(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)C4=O
• InChI: InChI=1S/C44H55NO13/c1-21-14-13-15-22(2)42(52)45-29-20-30(47)32-33(37(29)50)39(57-43(53)28-16-11-10-12-17-28)26(6)40-34(32)41(51)44(8,58-40)55-19-18-31(54-9)23(3)38(56-27(7)46)25(5)36(49)24(4)35(21)48/h13-15,18-21,23-25,28,31,35-36,38,48-49H,10-12,16-17H2,1-9H3,(H,45,52)/t21-,23+,24+,25-,31-,35-,36-,38+,44-/m0/s1
• InChIKey: WDQNDXPFEWOQRR-JCVICAGSSA-N
• XLogP: 5.41
• TPSA: 201.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.92
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] cyclohexanecarboxylate?

The IUPAC name of [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] cyclohexanecarboxylate (CID 71965899) is [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] cyclohexanecarboxylate.

What is the SMILES notation for [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] cyclohexanecarboxylate?

The canonical SMILES for [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] cyclohexanecarboxylate is CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)C4CCCCC4)c4c(c3C2=O)C(=O)C=C(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)C4=O.

What is the InChIKey of [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] cyclohexanecarboxylate?

The InChIKey is WDQNDXPFEWOQRR-JCVICAGSSA-N. The full InChI is InChI=1S/C44H55NO13/c1-21-14-13-15-22(2)42(52)45-29-20-30(47)32-33(37(29)50)39(57-43(53)28-16-11-10-12-17-28)26(6)40-34(32)41(51)44(8,58-40)55-19-18-31(54-9)23(3)38(56-27(7)46)25(5)36(49)24(4)35(21)48/h13-15,18-21,23-25,28,31,35-36,38,48-49H,10-12,16-17H2,1-9H3,(H,45,52)/t21-,23+,24+,25-,31-,35-,36-,38+,44-/m0/s1.

What are the key properties of [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] cyclohexanecarboxylate?

[(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] cyclohexanecarboxylate has a molecular weight of 805.92 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-15,17-dihydroxy-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-1,3,5(28),9,19,21,25-heptaen-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 71965899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).