15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one

C35H32N2O6 — CID 166620645

About 15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one

15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one (PubChem CID 166620645) has the molecular formula C35H32N2O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is 15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one.

Molecular Properties

• Compound Name: 15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
• PubChem CID: 166620645
• Molecular Formula: C35H32N2O6
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.23
• IUPAC Name: 15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
• SMILES: COc1ccc2cc1OCCCNC(=O)c1cc(ccc1O)Oc1ccc3c(c1)CCN(C(=O)/C=C/c1ccccc1)C23
• InChI: InChI=1S/C35H32N2O6/c1-41-31-14-9-25-21-32(31)42-19-5-17-36-35(40)29-22-27(11-13-30(29)38)43-26-10-12-28-24(20-26)16-18-37(34(25)28)33(39)15-8-23-6-3-2-4-7-23/h2-4,6-15,20-22,34,38H,5,16-19H2,1H3,(H,36,40)/b15-8+
• InChIKey: GBAJUIOYMNWMGG-OVCLIPMQSA-N
• XLogP: 5.89
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?

The IUPAC name of 15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one (CID 166620645) is 15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one.

What is the SMILES notation for 15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?

The canonical SMILES for 15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one is COc1ccc2cc1OCCCNC(=O)c1cc(ccc1O)Oc1ccc3c(c1)CCN(C(=O)/C=C/c1ccccc1)C23.

What is the InChIKey of 15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?

The InChIKey is GBAJUIOYMNWMGG-OVCLIPMQSA-N. The full InChI is InChI=1S/C35H32N2O6/c1-41-31-14-9-25-21-32(31)42-19-5-17-36-35(40)29-22-27(11-13-30(29)38)43-26-10-12-28-24(20-26)16-18-37(34(25)28)33(39)15-8-23-6-3-2-4-7-23/h2-4,6-15,20-22,34,38H,5,16-19H2,1H3,(H,36,40)/b15-8+.

What are the key properties of 15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?

15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one has a molecular weight of 576.65 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one is sourced from PubChem (CID 166620645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).