(7S,11S,12S,13S,14S,15S,16R,17S,18S)-26-(4-benzhydrylpiperazin-1-yl)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone

C52H61N3O11 — CID 71966005

About (7S,11S,12S,13S,14S,15S,16R,17S,18S)-26-(4-benzhydrylpiperazin-1-yl)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone

(7S,11S,12S,13S,14S,15S,16R,17S,18S)-26-(4-benzhydrylpiperazin-1-yl)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone (PubChem CID 71966005) has the molecular formula C52H61N3O11 and a molecular weight of 904.07 g/mol. Its IUPAC name is (7S,11S,12S,13S,14S,15S,16R,17S,18S)-26-(4-benzhydrylpiperazin-1-yl)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone.

Molecular Properties

• Compound Name: (7S,11S,12S,13S,14S,15S,16R,17S,18S)-26-(4-benzhydrylpiperazin-1-yl)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone
• PubChem CID: 71966005
• Molecular Formula: C52H61N3O11
• Molecular Weight: 904.07 g/mol
• Exact Mass: 903.43
• IUPAC Name: (7S,11S,12S,13S,14S,15S,16R,17S,18S)-26-(4-benzhydrylpiperazin-1-yl)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone
• SMILES: CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O
• InChI: InChI=1S/C52H61N3O11/c1-28-16-15-17-29(2)51(63)53-40-42(55-25-23-54(24-26-55)41(34-18-11-9-12-19-34)35-20-13-10-14-21-35)48(61)37-38(47(40)60)46(59)33(6)49-39(37)50(62)52(7,66-49)65-27-22-36(64-8)30(3)44(57)32(5)45(58)31(4)43(28)56/h9-22,27-28,30-32,36,41,43-45,56-59H,23-26H2,1-8H3,(H,53,63)/t28-,30+,31+,32+,36-,43-,44+,45-,52-/m0/s1
• InChIKey: PAMSVEZLMFHGIB-WBJDRHSSSA-N
• XLogP: 5.79
• TPSA: 195.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.07
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,11S,12S,13S,14S,15S,16R,17S,18S)-26-(4-benzhydrylpiperazin-1-yl)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone?

The IUPAC name of (7S,11S,12S,13S,14S,15S,16R,17S,18S)-26-(4-benzhydrylpiperazin-1-yl)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone (CID 71966005) is (7S,11S,12S,13S,14S,15S,16R,17S,18S)-26-(4-benzhydrylpiperazin-1-yl)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone.

What is the SMILES notation for (7S,11S,12S,13S,14S,15S,16R,17S,18S)-26-(4-benzhydrylpiperazin-1-yl)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone?

The canonical SMILES for (7S,11S,12S,13S,14S,15S,16R,17S,18S)-26-(4-benzhydrylpiperazin-1-yl)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone is CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O.

What is the InChIKey of (7S,11S,12S,13S,14S,15S,16R,17S,18S)-26-(4-benzhydrylpiperazin-1-yl)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone?

The InChIKey is PAMSVEZLMFHGIB-WBJDRHSSSA-N. The full InChI is InChI=1S/C52H61N3O11/c1-28-16-15-17-29(2)51(63)53-40-42(55-25-23-54(24-26-55)41(34-18-11-9-12-19-34)35-20-13-10-14-21-35)48(61)37-38(47(40)60)46(59)33(6)49-39(37)50(62)52(7,66-49)65-27-22-36(64-8)30(3)44(57)32(5)45(58)31(4)43(28)56/h9-22,27-28,30-32,36,41,43-45,56-59H,23-26H2,1-8H3,(H,53,63)/t28-,30+,31+,32+,36-,43-,44+,45-,52-/m0/s1.

What are the key properties of (7S,11S,12S,13S,14S,15S,16R,17S,18S)-26-(4-benzhydrylpiperazin-1-yl)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone?

(7S,11S,12S,13S,14S,15S,16R,17S,18S)-26-(4-benzhydrylpiperazin-1-yl)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone has a molecular weight of 904.07 g/mol, XLogP of 5.79, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S,12S,13S,14S,15S,16R,17S,18S)-26-(4-benzhydrylpiperazin-1-yl)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone is sourced from PubChem (CID 71966005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).