ethyl 4-[2-[[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-27-yl]oxy]acetyl]piperazine-1-carboxylate

C46H61N3O15 — CID 131878657

About ethyl 4-[2-[[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-27-yl]oxy]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-27-yl]oxy]acetyl]piperazine-1-carboxylate (PubChem CID 131878657) has the molecular formula C46H61N3O15 and a molecular weight of 896.00 g/mol. Its IUPAC name is ethyl 4-[2-[[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-27-yl]oxy]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-27-yl]oxy]acetyl]piperazine-1-carboxylate
• PubChem CID: 131878657
• Molecular Formula: C46H61N3O15
• Molecular Weight: 896.00 g/mol
• Exact Mass: 895.41
• IUPAC Name: ethyl 4-[2-[[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-27-yl]oxy]acetyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)COc2cc3c(O)c4c(O)c(C)c5c(c24)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)N3)O5)CC1
• InChI: InChI=1S/C46H61N3O15/c1-11-60-45(58)49-18-16-48(17-19-49)33(51)22-61-32-21-30-40(55)35-34(32)36-42(28(7)39(35)54)64-46(9,43(36)56)62-20-15-31(59-10)25(4)41(63-29(8)50)27(6)38(53)26(5)37(52)23(2)13-12-14-24(3)44(57)47-30/h12-15,20-21,23,25-27,31,37-38,41,52-55H,11,16-19,22H2,1-10H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25-,26+,27-,31-,37-,38+,41+,46-/m0/s1
• InChIKey: ZJLZHLFHQKIAHD-DBBICBSASA-N
• XLogP: 4.73
• TPSA: 240.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.00
LogP ≤ 5	4.73
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 ethyl 4-[2-[[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-27-yl]oxy]acetyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-27-yl]oxy]acetyl]piperazine-1-carboxylate (CID 131878657) is ethyl 4-[2-[[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-27-yl]oxy]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-27-yl]oxy]acetyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-27-yl]oxy]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COc2cc3c(O)c4c(O)c(C)c5c(c24)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)N3)O5)CC1.

What is the InChIKey of ethyl 4-[2-[[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-27-yl]oxy]acetyl]piperazine-1-carboxylate?

The InChIKey is ZJLZHLFHQKIAHD-DBBICBSASA-N. The full InChI is InChI=1S/C46H61N3O15/c1-11-60-45(58)49-18-16-48(17-19-49)33(51)22-61-32-21-30-40(55)35-34(32)36-42(28(7)39(35)54)64-46(9,43(36)56)62-20-15-31(59-10)25(4)41(63-29(8)50)27(6)38(53)26(5)37(52)23(2)13-12-14-24(3)44(57)47-30/h12-15,20-21,23,25-27,31,37-38,41,52-55H,11,16-19,22H2,1-10H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25-,26+,27-,31-,37-,38+,41+,46-/m0/s1.

What are the key properties of ethyl 4-[2-[[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-27-yl]oxy]acetyl]piperazine-1-carboxylate?

ethyl 4-[2-[[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-27-yl]oxy]acetyl]piperazine-1-carboxylate has a molecular weight of 896.00 g/mol, XLogP of 4.73, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-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-27-yl]oxy]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 131878657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).