[(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-27-[2-[(dibutylamino)-propylamino]-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

C50H73N3O13 — CID 23305690

About [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-27-[2-[(dibutylamino)-propylamino]-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

[(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-27-[2-[(dibutylamino)-propylamino]-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 23305690) has the molecular formula C50H73N3O13 and a molecular weight of 924.14 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-27-[2-[(dibutylamino)-propylamino]-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: [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-27-[2-[(dibutylamino)-propylamino]-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: 23305690
• Molecular Formula: C50H73N3O13
• Molecular Weight: 924.14 g/mol
• Exact Mass: 923.51
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-27-[2-[(dibutylamino)-propylamino]-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: CCCCN(CCCC)N(CCC)C(=O)COc1cc2c(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/C50H73N3O13/c1-13-16-23-52(24-17-14-2)53(22-15-3)38(55)27-63-37-26-35-45(59)40-39(37)41-47(33(9)44(40)58)66-50(11,48(41)60)64-25-21-36(62-12)30(6)46(65-34(10)54)32(8)43(57)31(7)42(56)28(4)19-18-20-29(5)49(61)51-35/h18-21,25-26,28,30-32,36,42-43,46,56-59H,13-17,22-24,27H2,1-12H3,(H,51,61)/b19-18+,25-21+,29-20-/t28-,30-,31-,32-,36+,42-,43+,46-,50+/m1/s1
• InChIKey: WGZXVQZCMACANQ-WXFRKAHDSA-N
• XLogP: 7.48
• TPSA: 213.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.14
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-27-[2-[(dibutylamino)-propylamino]-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 [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-27-[2-[(dibutylamino)-propylamino]-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 23305690) is [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-27-[2-[(dibutylamino)-propylamino]-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 [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-27-[2-[(dibutylamino)-propylamino]-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 [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-27-[2-[(dibutylamino)-propylamino]-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 CCCCN(CCCC)N(CCC)C(=O)COc1cc2c(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,15S,16R,17R,18R,19E,21Z)-27-[2-[(dibutylamino)-propylamino]-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 WGZXVQZCMACANQ-WXFRKAHDSA-N. The full InChI is InChI=1S/C50H73N3O13/c1-13-16-23-52(24-17-14-2)53(22-15-3)38(55)27-63-37-26-35-45(59)40-39(37)41-47(33(9)44(40)58)66-50(11,48(41)60)64-25-21-36(62-12)30(6)46(65-34(10)54)32(8)43(57)31(7)42(56)28(4)19-18-20-29(5)49(61)51-35/h18-21,25-26,28,30-32,36,42-43,46,56-59H,13-17,22-24,27H2,1-12H3,(H,51,61)/b19-18+,25-21+,29-20-/t28-,30-,31-,32-,36+,42-,43+,46-,50+/m1/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-27-[2-[(dibutylamino)-propylamino]-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?

[(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-27-[2-[(dibutylamino)-propylamino]-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 924.14 g/mol, XLogP of 7.48, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-27-[2-[(dibutylamino)-propylamino]-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 23305690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).