[(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-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate

C51H67N3O12 — CID 23305479

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-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-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-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate (PubChem CID 23305479) has the molecular formula C51H67N3O12 and a molecular weight of 914.11 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-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-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-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
• PubChem CID: 23305479
• Molecular Formula: C51H67N3O12
• Molecular Weight: 914.11 g/mol
• Exact Mass: 913.47
• 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-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(Cc6c(C)cc(C)cc6C)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/C51H67N3O12/c1-25-22-28(4)35(29(5)23-25)24-53-17-19-54(20-18-53)41-40-45(59)38-37(46(41)60)39-48(33(9)44(38)58)66-51(11,49(39)61)64-21-16-36(63-12)30(6)47(65-34(10)55)32(8)43(57)31(7)42(56)26(2)14-13-15-27(3)50(62)52-40/h13-16,21-23,26,30-32,36,42-43,47,56-60H,17-20,24H2,1-12H3,(H,52,62)/b14-13+,21-16+,27-15-/t26-,30-,31+,32-,36-,42-,43+,47+,51-/m0/s1
• InChIKey: ILHGDLYAJLWSGO-XWNJOEGPSA-N
• XLogP: 7.00
• TPSA: 207.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	914.11
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-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-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate (CID 23305479) 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-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-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-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-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-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(Cc6c(C)cc(C)cc6C)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-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate?

The InChIKey is ILHGDLYAJLWSGO-XWNJOEGPSA-N. The full InChI is InChI=1S/C51H67N3O12/c1-25-22-28(4)35(29(5)23-25)24-53-17-19-54(20-18-53)41-40-45(59)38-37(46(41)60)39-48(33(9)44(38)58)66-51(11,49(39)61)64-21-16-36(63-12)30(6)47(65-34(10)55)32(8)43(57)31(7)42(56)26(2)14-13-15-27(3)50(62)52-40/h13-16,21-23,26,30-32,36,42-43,47,56-60H,17-20,24H2,1-12H3,(H,52,62)/b14-13+,21-16+,27-15-/t26-,30-,31+,32-,36-,42-,43+,47+,51-/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-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-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-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate has a molecular weight of 914.11 g/mol, XLogP of 7.00, 5 rotatable bonds, 6 hydrogen bond donors, and 14 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-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate is sourced from PubChem (CID 23305479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).