[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]-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

C50H64N4O12 — CID 137185200

About [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]-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,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]-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 137185200) has the molecular formula C50H64N4O12 and a molecular weight of 913.08 g/mol. Its IUPAC name is [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]-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,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]-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: 137185200
• Molecular Formula: C50H64N4O12
• Molecular Weight: 913.08 g/mol
• Exact Mass: 912.45
• IUPAC Name: [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]-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(c(C=NN5CCN(CCc6ccccc6)CC5)c(O)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/C50H64N4O12/c1-27-14-13-15-28(2)49(62)52-40-35(26-51-54-23-21-53(22-24-54)20-18-34-16-11-10-12-17-34)44(59)37-38(45(40)60)43(58)32(6)47-39(37)48(61)50(8,66-47)64-25-19-36(63-9)29(3)46(65-33(7)55)31(5)42(57)30(4)41(27)56/h10-17,19,25-27,29-31,36,41-42,46,56-60H,18,20-24H2,1-9H3,(H,52,62)/b14-13+,25-19+,28-15-,51-26?/t27-,29-,30+,31-,36-,41-,42+,46+,50-/m0/s1
• InChIKey: XAAXCSHZYQRLQD-QFTAYPFDSA-N
• XLogP: 5.95
• TPSA: 220.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	913.08
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]-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,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]-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 137185200) is [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]-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,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]-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,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]-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(c(C=NN5CCN(CCc6ccccc6)CC5)c(O)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,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]-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 XAAXCSHZYQRLQD-QFTAYPFDSA-N. The full InChI is InChI=1S/C50H64N4O12/c1-27-14-13-15-28(2)49(62)52-40-35(26-51-54-23-21-53(22-24-54)20-18-34-16-11-10-12-17-34)44(59)37-38(45(40)60)43(58)32(6)47-39(37)48(61)50(8,66-47)64-25-19-36(63-9)29(3)46(65-33(7)55)31(5)42(57)30(4)41(27)56/h10-17,19,25-27,29-31,36,41-42,46,56-60H,18,20-24H2,1-9H3,(H,52,62)/b14-13+,25-19+,28-15-,51-26?/t27-,29-,30+,31-,36-,41-,42+,46+,50-/m0/s1.

What are the key properties of [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]-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,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]-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 913.08 g/mol, XLogP of 5.95, 7 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[[4-(2-phenylethyl)piperazin-1-yl]iminomethyl]-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 137185200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).