12-acetyl-16-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-17-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),3(8),4(22),5,10,12,16,18(23),20-nonaene-7,19-dione

C144H150N4O28 — CID 159402675

About 12-acetyl-16-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-17-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),3(8),4(22),5,10,12,16,18(23),20-nonaene-7,19-dione

12-acetyl-16-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-17-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),3(8),4(22),5,10,12,16,18(23),20-nonaene-7,19-dione (PubChem CID 159402675) has the molecular formula C144H150N4O28 and a molecular weight of 2384.78 g/mol. Its IUPAC name is 12-acetyl-16-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-17-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),3(8),4(22),5,10,12,16,18(23),20-nonaene-7,19-dione.

Molecular Properties

• Compound Name: 12-acetyl-16-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-17-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),3(8),4(22),5,10,12,16,18(23),20-nonaene-7,19-dione
• PubChem CID: 159402675
• Molecular Formula: C144H150N4O28
• Molecular Weight: 2384.78 g/mol
• Exact Mass: 2383.04
• IUPAC Name: 12-acetyl-16-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-17-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),3(8),4(22),5,10,12,16,18(23),20-nonaene-7,19-dione
• SMILES: CCCCC1=C2C=C(C)C(C(C)=O)c3c(OC)c(NCCC)c4c5c3C2C2=C(C(=O)C=C(CO)C2=C5C(CO)=CC4=O)C1O.CCCCc1c(NCCC)c2c(=O)cc(CO)c3c4c(CO)cc(O)c5c(=O)c(OC)c6c(c(c1C=C(C)C6C(C)=O)c23)c54.CCCCc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(NCCC)c5c(=O)c(OC)c6c(c(c1C=C(C)C6C(C)=O)c23)c54.CCCCc1c2c3c4c(c(OC)c(O)c5c(=O)cc(CO)c(c6c(CO)cc(NCCC)c(c1=O)c63)c54)C(C(C)=O)C(C)=C2
• InChI: InChI=1S/C36H39NO7.3C36H37NO7/c1-6-8-9-20-21-11-16(3)24(17(4)40)33-32-27(21)30-25(19(15-39)13-23(42)29(30)35(20)43)26-18(14-38)12-22(41)28(31(26)32)34(36(33)44-5)37-10-7-2;1-6-8-9-20-21-11-16(3)24(17(4)40)33-32-27(21)30-26(19(15-39)13-23(41)29(30)34(20)42)25-18(14-38)12-22(37-10-7-2)28(31(25)32)35(43)36(33)44-5;1-6-8-9-20-21-11-16(3)24(17(4)40)33-32-27(21)30-25(18(14-38)12-22(41)28(30)34(20)37-10-7-2)26-19(15-39)13-23(42)29(31(26)32)35(43)36(33)44-5;1-6-8-9-20-21-11-16(3)24(17(4)40)33-32-27(21)30-25(18(14-38)12-22(37-10-7-2)28(30)34(20)42)26-19(15-39)13-23(41)29(31(26)32)35(43)36(33)44-5/h11-13,24,27,35,37-39,43H,6-10,14-15H2,1-5H3;2*11-13,24,37-39,42H,6-10,14-15H2,1-5H3;11-13,24,37-39,43H,6-10,14-15H2,1-5H3
• InChIKey: ZYXAMRBKTBORMF-UHFFFAOYSA-N
• XLogP: 22.32
• TPSA: 532.64 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 40
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2384.78
LogP ≤ 5	22.32
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

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-16-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-17-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),3(8),4(22),5,10,12,16,18(23),20-nonaene-7,19-dione?

The IUPAC name of 12-acetyl-16-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-17-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),3(8),4(22),5,10,12,16,18(23),20-nonaene-7,19-dione (CID 159402675) is 12-acetyl-16-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-17-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),3(8),4(22),5,10,12,16,18(23),20-nonaene-7,19-dione.

What is the SMILES notation for 12-acetyl-16-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-17-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),3(8),4(22),5,10,12,16,18(23),20-nonaene-7,19-dione?

The canonical SMILES for 12-acetyl-16-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-17-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),3(8),4(22),5,10,12,16,18(23),20-nonaene-7,19-dione is CCCCC1=C2C=C(C)C(C(C)=O)c3c(OC)c(NCCC)c4c5c3C2C2=C(C(=O)C=C(CO)C2=C5C(CO)=CC4=O)C1O.CCCCc1c(NCCC)c2c(=O)cc(CO)c3c4c(CO)cc(O)c5c(=O)c(OC)c6c(c(c1C=C(C)C6C(C)=O)c23)c54.CCCCc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(NCCC)c5c(=O)c(OC)c6c(c(c1C=C(C)C6C(C)=O)c23)c54.CCCCc1c2c3c4c(c(OC)c(O)c5c(=O)cc(CO)c(c6c(CO)cc(NCCC)c(c1=O)c63)c54)C(C(C)=O)C(C)=C2.

What is the InChIKey of 12-acetyl-16-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-17-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),3(8),4(22),5,10,12,16,18(23),20-nonaene-7,19-dione?

The InChIKey is ZYXAMRBKTBORMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO7.3C36H37NO7/c1-6-8-9-20-21-11-16(3)24(17(4)40)33-32-27(21)30-25(19(15-39)13-23(42)29(30)35(20)43)26-18(14-38)12-22(41)28(31(26)32)34(36(33)44-5)37-10-7-2;1-6-8-9-20-21-11-16(3)24(17(4)40)33-32-27(21)30-26(19(15-39)13-23(41)29(30)34(20)42)25-18(14-38)12-22(37-10-7-2)28(31(25)32)35(43)36(33)44-5;1-6-8-9-20-21-11-16(3)24(17(4)40)33-32-27(21)30-25(18(14-38)12-22(41)28(30)34(20)37-10-7-2)26-19(15-39)13-23(42)29(31(26)32)35(43)36(33)44-5;1-6-8-9-20-21-11-16(3)24(17(4)40)33-32-27(21)30-25(18(14-38)12-22(37-10-7-2)28(30)34(20)42)26-19(15-39)13-23(41)29(31(26)32)35(43)36(33)44-5/h11-13,24,27,35,37-39,43H,6-10,14-15H2,1-5H3;2*11-13,24,37-39,42H,6-10,14-15H2,1-5H3;11-13,24,37-39,43H,6-10,14-15H2,1-5H3.

What are the key properties of 12-acetyl-16-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-17-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),3(8),4(22),5,10,12,16,18(23),20-nonaene-7,19-dione?

12-acetyl-16-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-17-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),3(8),4(22),5,10,12,16,18(23),20-nonaene-7,19-dione has a molecular weight of 2384.78 g/mol, XLogP of 22.32, 40 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 12-acetyl-16-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,13,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-19-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-19-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-9-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione;14-acetyl-10-butyl-9-hydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-17-(propylamino)hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),3(8),4(22),5,10,12,16,18(23),20-nonaene-7,19-dione is sourced from PubChem (CID 159402675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).