[(9E,19E)-27-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]-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

C51H64N2O14 — CID 5475357

About [(9E,19E)-27-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]-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

[(9E,19E)-27-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]-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 5475357) has the molecular formula C51H64N2O14 and a molecular weight of 929.07 g/mol. Its IUPAC name is [(9E,19E)-27-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]-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: [(9E,19E)-27-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]-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: 5475357
• Molecular Formula: C51H64N2O14
• Molecular Weight: 929.07 g/mol
• Exact Mass: 928.44
• IUPAC Name: [(9E,19E)-27-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]-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: COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N5CCC(O)(Cc6ccccc6)CC5)c4c3C2=O)NC(=O)C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
• InChI: InChI=1S/C51H64N2O14/c1-27-14-13-15-28(2)49(61)52-35-24-37(64-26-38(55)53-21-19-51(62,20-22-53)25-34-16-11-10-12-17-34)39-40(45(35)59)44(58)32(6)47-41(39)48(60)50(8,67-47)65-23-18-36(63-9)29(3)46(66-33(7)54)31(5)43(57)30(4)42(27)56/h10-18,23-24,27,29-31,36,42-43,46,56-59,62H,19-22,25-26H2,1-9H3,(H,52,61)/b14-13+,23-18+,28-15?
• InChIKey: GMJDPBLKYOSBGY-WWECCHPQSA-N
• XLogP: 6.02
• TPSA: 230.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	929.07
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9E,19E)-27-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]-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 [(9E,19E)-27-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]-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 5475357) is [(9E,19E)-27-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]-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 [(9E,19E)-27-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]-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 [(9E,19E)-27-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]-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 COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N5CCC(O)(Cc6ccccc6)CC5)c4c3C2=O)NC(=O)C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C.

What is the InChIKey of [(9E,19E)-27-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]-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 GMJDPBLKYOSBGY-WWECCHPQSA-N. The full InChI is InChI=1S/C51H64N2O14/c1-27-14-13-15-28(2)49(61)52-35-24-37(64-26-38(55)53-21-19-51(62,20-22-53)25-34-16-11-10-12-17-34)39-40(45(35)59)44(58)32(6)47-41(39)48(60)50(8,67-47)65-23-18-36(63-9)29(3)46(66-33(7)54)31(5)43(57)30(4)42(27)56/h10-18,23-24,27,29-31,36,42-43,46,56-59,62H,19-22,25-26H2,1-9H3,(H,52,61)/b14-13+,23-18+,28-15?.

What are the key properties of [(9E,19E)-27-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]-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?

[(9E,19E)-27-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]-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 929.07 g/mol, XLogP of 6.02, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,19E)-27-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]-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 5475357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).