12-acetyl-18,18-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione;12-acetyl-19,19-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione

C70H68N4O14 — CID 159992359

About 12-acetyl-18,18-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione;12-acetyl-19,19-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione

12-acetyl-18,18-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione;12-acetyl-19,19-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione (PubChem CID 159992359) has the molecular formula C70H68N4O14 and a molecular weight of 1189.33 g/mol. Its IUPAC name is 12-acetyl-18,18-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione;12-acetyl-19,19-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione.

Molecular Properties

• Compound Name: 12-acetyl-18,18-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione;12-acetyl-19,19-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione
• PubChem CID: 159992359
• Molecular Formula: C70H68N4O14
• Molecular Weight: 1189.33 g/mol
• Exact Mass: 1188.47
• IUPAC Name: 12-acetyl-18,18-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione;12-acetyl-19,19-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione
• SMILES: CCC1(CC)CNc2c(c3c(=O)cc(CO)c4c5c(CO)cc(O)c6c(=O)c(OC)c7c(c(c2C=C(C)C7C(C)=O)c34)c65)N1.CCC1(CC)CNc2c(c3c4c5c(c(OC)c(=O)c6c(O)cc(CO)c(c7c(CO)cc(=O)c2c74)c65)C(C(C)=O)C(C)=C3)N1
• InChI: InChI=1S/2C35H34N2O7/c1-6-35(7-2)13-36-32-25-19(41)9-16(11-38)22-23-17(12-39)10-20(42)26-28(23)29-24(27(22)25)18(31(32)37-35)8-14(3)21(15(4)40)30(29)34(44-5)33(26)43;1-6-35(7-2)13-36-31-18-8-14(3)21(15(4)40)30-29-24(18)27-22(16(11-38)9-19(41)25(27)32(31)37-35)23-17(12-39)10-20(42)26(28(23)29)33(43)34(30)44-5/h2*8-10,21,36-39,42H,6-7,11-13H2,1-5H3
• InChIKey: OAQZHFGCKRXLHZ-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 290.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1189.33
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-acetyl-18,18-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione;12-acetyl-19,19-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione?

The IUPAC name of 12-acetyl-18,18-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione;12-acetyl-19,19-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione (CID 159992359) is 12-acetyl-18,18-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione;12-acetyl-19,19-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione.

What is the SMILES notation for 12-acetyl-18,18-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione;12-acetyl-19,19-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione?

The canonical SMILES for 12-acetyl-18,18-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione;12-acetyl-19,19-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione is CCC1(CC)CNc2c(c3c(=O)cc(CO)c4c5c(CO)cc(O)c6c(=O)c(OC)c7c(c(c2C=C(C)C7C(C)=O)c34)c65)N1.CCC1(CC)CNc2c(c3c4c5c(c(OC)c(=O)c6c(O)cc(CO)c(c7c(CO)cc(=O)c2c74)c65)C(C(C)=O)C(C)=C3)N1.

What is the InChIKey of 12-acetyl-18,18-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione;12-acetyl-19,19-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione?

The InChIKey is OAQZHFGCKRXLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H34N2O7/c1-6-35(7-2)13-36-32-25-19(41)9-16(11-38)22-23-17(12-39)10-20(42)26-28(23)29-24(27(22)25)18(31(32)37-35)8-14(3)21(15(4)40)30(29)34(44-5)33(26)43;1-6-35(7-2)13-36-31-18-8-14(3)21(15(4)40)30-29-24(18)27-22(16(11-38)9-19(41)25(27)32(31)37-35)23-17(12-39)10-20(42)26(28(23)29)33(43)34(30)44-5/h2*8-10,21,36-39,42H,6-7,11-13H2,1-5H3.

What are the key properties of 12-acetyl-18,18-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione;12-acetyl-19,19-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione?

12-acetyl-18,18-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione;12-acetyl-19,19-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione has a molecular weight of 1189.33 g/mol, XLogP of 10.16, 12 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 12-acetyl-18,18-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione;12-acetyl-19,19-diethyl-7-hydroxy-5,25-bis(hydroxymethyl)-10-methoxy-13-methyl-17,20-diazaheptacyclo[13.12.0.02,11.03,8.04,26.016,21.022,27]heptacosa-1(15),2,4(26),5,7,10,13,16(21),22(27),24-decaene-9,23-dione is sourced from PubChem (CID 159992359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).