[2,15,17-trihydroxy-26-[[4-(2-hydroxyethyl)piperazin-1-yl]iminomethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

C44H58N4O13 — CID 136660548

About [2,15,17-trihydroxy-26-[[4-(2-hydroxyethyl)piperazin-1-yl]iminomethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

[2,15,17-trihydroxy-26-[[4-(2-hydroxyethyl)piperazin-1-yl]iminomethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (PubChem CID 136660548) has the molecular formula C44H58N4O13 and a molecular weight of 850.96 g/mol. Its IUPAC name is [2,15,17-trihydroxy-26-[[4-(2-hydroxyethyl)piperazin-1-yl]iminomethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

Molecular Properties

• Compound Name: [2,15,17-trihydroxy-26-[[4-(2-hydroxyethyl)piperazin-1-yl]iminomethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• PubChem CID: 136660548
• Molecular Formula: C44H58N4O13
• Molecular Weight: 850.96 g/mol
• Exact Mass: 850.40
• IUPAC Name: [2,15,17-trihydroxy-26-[[4-(2-hydroxyethyl)piperazin-1-yl]iminomethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
• SMILES: COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C=NN2CCN(CCO)CC2)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O
• InChI: InChI=1S/C44H58N4O13/c1-22-11-10-12-23(2)43(57)46-34-29(21-45-48-16-14-47(15-17-48)18-19-49)38(54)31-32(39(34)55)37(53)27(6)41-33(31)42(56)44(8,61-41)59-20-13-30(58-9)24(3)40(60-28(7)50)26(5)36(52)25(4)35(22)51/h10-13,20-22,24-26,30,35-36,40,49,51-53H,14-19H2,1-9H3,(H,46,57)
• InChIKey: UDWXLBBKNWYNMP-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 234.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.96
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,15,17-trihydroxy-26-[[4-(2-hydroxyethyl)piperazin-1-yl]iminomethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The IUPAC name of [2,15,17-trihydroxy-26-[[4-(2-hydroxyethyl)piperazin-1-yl]iminomethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (CID 136660548) is [2,15,17-trihydroxy-26-[[4-(2-hydroxyethyl)piperazin-1-yl]iminomethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

What is the SMILES notation for [2,15,17-trihydroxy-26-[[4-(2-hydroxyethyl)piperazin-1-yl]iminomethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The canonical SMILES for [2,15,17-trihydroxy-26-[[4-(2-hydroxyethyl)piperazin-1-yl]iminomethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C=NN2CCN(CCO)CC2)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O.

What is the InChIKey of [2,15,17-trihydroxy-26-[[4-(2-hydroxyethyl)piperazin-1-yl]iminomethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

The InChIKey is UDWXLBBKNWYNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N4O13/c1-22-11-10-12-23(2)43(57)46-34-29(21-45-48-16-14-47(15-17-48)18-19-49)38(54)31-32(39(34)55)37(53)27(6)41-33(31)42(56)44(8,61-41)59-20-13-30(58-9)24(3)40(60-28(7)50)26(5)36(52)25(4)35(22)51/h10-13,20-22,24-26,30,35-36,40,49,51-53H,14-19H2,1-9H3,(H,46,57).

What are the key properties of [2,15,17-trihydroxy-26-[[4-(2-hydroxyethyl)piperazin-1-yl]iminomethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?

[2,15,17-trihydroxy-26-[[4-(2-hydroxyethyl)piperazin-1-yl]iminomethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate has a molecular weight of 850.96 g/mol, XLogP of 2.60, 6 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2,15,17-trihydroxy-26-[[4-(2-hydroxyethyl)piperazin-1-yl]iminomethyl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is sourced from PubChem (CID 136660548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).