[(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(morpholin-4-yl)amino]-2-oxoethoxy]-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

C44H59N3O14 — CID 23305578

About [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(morpholin-4-yl)amino]-2-oxoethoxy]-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)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(morpholin-4-yl)amino]-2-oxoethoxy]-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 23305578) has the molecular formula C44H59N3O14 and a molecular weight of 853.96 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(morpholin-4-yl)amino]-2-oxoethoxy]-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)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(morpholin-4-yl)amino]-2-oxoethoxy]-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: 23305578
• Molecular Formula: C44H59N3O14
• Molecular Weight: 853.96 g/mol
• Exact Mass: 853.40
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(morpholin-4-yl)amino]-2-oxoethoxy]-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: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N(C)N5CCOCC5)c4c3C2=O)NC(=O)/C(C)=C\C=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/C44H59N3O14/c1-22-12-11-13-23(2)43(55)45-29-20-31(58-21-32(49)46(9)47-15-18-57-19-16-47)33-34(39(29)53)38(52)27(6)41-35(33)42(54)44(8,61-41)59-17-14-30(56-10)24(3)40(60-28(7)48)26(5)37(51)25(4)36(22)50/h11-14,17,20,22,24-26,30,36-37,40,50-53H,15-16,18-19,21H2,1-10H3,(H,45,55)/b12-11+,17-14+,23-13-/t22-,24-,25-,26-,30+,36-,37+,40-,44+/m1/s1
• InChIKey: KVZBIZXKBYFSRM-IMZDZRBWSA-N
• XLogP: 4.13
• TPSA: 223.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.96
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(morpholin-4-yl)amino]-2-oxoethoxy]-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)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(morpholin-4-yl)amino]-2-oxoethoxy]-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 23305578) is [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(morpholin-4-yl)amino]-2-oxoethoxy]-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)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(morpholin-4-yl)amino]-2-oxoethoxy]-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)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(morpholin-4-yl)amino]-2-oxoethoxy]-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 CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)N(C)N5CCOCC5)c4c3C2=O)NC(=O)/C(C)=C\C=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 [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(morpholin-4-yl)amino]-2-oxoethoxy]-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 KVZBIZXKBYFSRM-IMZDZRBWSA-N. The full InChI is InChI=1S/C44H59N3O14/c1-22-12-11-13-23(2)43(55)45-29-20-31(58-21-32(49)46(9)47-15-18-57-19-16-47)33-34(39(29)53)38(52)27(6)41-35(33)42(54)44(8,61-41)59-17-14-30(56-10)24(3)40(60-28(7)48)26(5)37(51)25(4)36(22)50/h11-14,17,20,22,24-26,30,36-37,40,50-53H,15-16,18-19,21H2,1-10H3,(H,45,55)/b12-11+,17-14+,23-13-/t22-,24-,25-,26-,30+,36-,37+,40-,44+/m1/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(morpholin-4-yl)amino]-2-oxoethoxy]-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)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(morpholin-4-yl)amino]-2-oxoethoxy]-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 853.96 g/mol, XLogP of 4.13, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15S,16R,17R,18R,19E,21Z)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(morpholin-4-yl)amino]-2-oxoethoxy]-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 23305578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).