14-acetyl-10-(cyclopentylamino)-9,17-dihydroxy-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione

C34H31NO8 — CID 166811473

About 14-acetyl-10-(cyclopentylamino)-9,17-dihydroxy-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione

14-acetyl-10-(cyclopentylamino)-9,17-dihydroxy-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione (PubChem CID 166811473) has the molecular formula C34H31NO8 and a molecular weight of 581.62 g/mol. Its IUPAC name is 14-acetyl-10-(cyclopentylamino)-9,17-dihydroxy-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione.

Molecular Properties

• Compound Name: 14-acetyl-10-(cyclopentylamino)-9,17-dihydroxy-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione
• PubChem CID: 166811473
• Molecular Formula: C34H31NO8
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.20
• IUPAC Name: 14-acetyl-10-(cyclopentylamino)-9,17-dihydroxy-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione
• SMILES: COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(NC6CCCC6)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54
• InChI: InChI=1S/C34H31NO8/c1-13-10-16-22-27-23(32(39)31(16)35-15-8-6-7-9-15)17(37)11-19(41-3)25(27)26-20(42-4)12-18(38)24-29(26)28(22)30(21(13)14(2)36)34(43-5)33(24)40/h10-12,15,21,35,39-40H,6-9H2,1-5H3
• InChIKey: SJWYQKQVHUQODJ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 14-acetyl-10-(cyclopentylamino)-9,17-dihydroxy-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione?

The IUPAC name of 14-acetyl-10-(cyclopentylamino)-9,17-dihydroxy-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione (CID 166811473) is 14-acetyl-10-(cyclopentylamino)-9,17-dihydroxy-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione.

What is the SMILES notation for 14-acetyl-10-(cyclopentylamino)-9,17-dihydroxy-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione?

The canonical SMILES for 14-acetyl-10-(cyclopentylamino)-9,17-dihydroxy-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione is COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(NC6CCCC6)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54.

What is the InChIKey of 14-acetyl-10-(cyclopentylamino)-9,17-dihydroxy-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione?

The InChIKey is SJWYQKQVHUQODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO8/c1-13-10-16-22-27-23(32(39)31(16)35-15-8-6-7-9-15)17(37)11-19(41-3)25(27)26-20(42-4)12-18(38)24-29(26)28(22)30(21(13)14(2)36)34(43-5)33(24)40/h10-12,15,21,35,39-40H,6-9H2,1-5H3.

What are the key properties of 14-acetyl-10-(cyclopentylamino)-9,17-dihydroxy-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione?

14-acetyl-10-(cyclopentylamino)-9,17-dihydroxy-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione has a molecular weight of 581.62 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 14-acetyl-10-(cyclopentylamino)-9,17-dihydroxy-5,16,21-trimethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione is sourced from PubChem (CID 166811473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).