[(7S,11R,12S,13S,14S,15S,16S,17S,18S)-26-[(4-benzylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-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

C49H62N4O12 — CID 137054361

About [(7S,11R,12S,13S,14S,15S,16S,17S,18S)-26-[(4-benzylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-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,11R,12S,13S,14S,15S,16S,17S,18S)-26-[(4-benzylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-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 137054361) has the molecular formula C49H62N4O12 and a molecular weight of 899.05 g/mol. Its IUPAC name is [(7S,11R,12S,13S,14S,15S,16S,17S,18S)-26-[(4-benzylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-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,11R,12S,13S,14S,15S,16S,17S,18S)-26-[(4-benzylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-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: 137054361
• Molecular Formula: C49H62N4O12
• Molecular Weight: 899.05 g/mol
• Exact Mass: 898.44
• IUPAC Name: [(7S,11R,12S,13S,14S,15S,16S,17S,18S)-26-[(4-benzylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-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: CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(Cc6ccccc6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=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/C49H62N4O12/c1-26-14-13-15-27(2)48(61)51-39-34(24-50-53-21-19-52(20-22-53)25-33-16-11-10-12-17-33)43(58)36-37(44(39)59)42(57)31(6)46-38(36)47(60)49(8,65-46)63-23-18-35(62-9)28(3)45(64-32(7)54)30(5)41(56)29(4)40(26)55/h10-18,23-24,26,28-30,35,40-41,45,55-59H,19-22,25H2,1-9H3,(H,51,61)/t26-,28-,29-,30-,35+,40-,41-,45+,49-/m0/s1
• InChIKey: FGNLFNLQBDIOBJ-QLFKYZIQSA-N
• XLogP: 5.91
• TPSA: 220.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	899.05
LogP ≤ 5	5.91
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,11R,12S,13S,14S,15S,16S,17S,18S)-26-[(4-benzylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-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,11R,12S,13S,14S,15S,16S,17S,18S)-26-[(4-benzylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-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 137054361) is [(7S,11R,12S,13S,14S,15S,16S,17S,18S)-26-[(4-benzylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-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,11R,12S,13S,14S,15S,16S,17S,18S)-26-[(4-benzylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-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,11R,12S,13S,14S,15S,16S,17S,18S)-26-[(4-benzylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-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 CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(Cc6ccccc6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=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,11R,12S,13S,14S,15S,16S,17S,18S)-26-[(4-benzylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-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 FGNLFNLQBDIOBJ-QLFKYZIQSA-N. The full InChI is InChI=1S/C49H62N4O12/c1-26-14-13-15-27(2)48(61)51-39-34(24-50-53-21-19-52(20-22-53)25-33-16-11-10-12-17-33)43(58)36-37(44(39)59)42(57)31(6)46-38(36)47(60)49(8,65-46)63-23-18-35(62-9)28(3)45(64-32(7)54)30(5)41(56)29(4)40(26)55/h10-18,23-24,26,28-30,35,40-41,45,55-59H,19-22,25H2,1-9H3,(H,51,61)/t26-,28-,29-,30-,35+,40-,41-,45+,49-/m0/s1.

What are the key properties of [(7S,11R,12S,13S,14S,15S,16S,17S,18S)-26-[(4-benzylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-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,11R,12S,13S,14S,15S,16S,17S,18S)-26-[(4-benzylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-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 899.05 g/mol, XLogP of 5.91, 6 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11R,12S,13S,14S,15S,16S,17S,18S)-26-[(4-benzylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-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 137054361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).