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

C36H37NO7 — CID 159402676

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

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 (PubChem CID 159402676) has the molecular formula C36H37NO7 and a molecular weight of 595.69 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.

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
• PubChem CID: 159402676
• Molecular Formula: C36H37NO7
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.26
• 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
• SMILES: 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/C36H37NO7/c1-6-8-9-20-21-11-16(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/h11-13,24,37-39,43H,6-10,14-15H2,1-5H3
• InChIKey: RQCKCGIMSRFNQJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 133.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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?

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 (CID 159402676) 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.

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?

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 is 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?

The InChIKey is RQCKCGIMSRFNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NO7/c1-6-8-9-20-21-11-16(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/h11-13,24,37-39,43H,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?

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 has a molecular weight of 595.69 g/mol, XLogP of 5.85, 10 rotatable bonds, 4 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 159402676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).