14-acetyl-9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-14-(C-methyl-N-octylcarbonimidoyl)-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione

C84H97NO15 — CID 159803425

About 14-acetyl-9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-14-(C-methyl-N-octylcarbonimidoyl)-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione

14-acetyl-9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-14-(C-methyl-N-octylcarbonimidoyl)-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione (PubChem CID 159803425) has the molecular formula C84H97NO15 and a molecular weight of 1360.69 g/mol. Its IUPAC name is 14-acetyl-9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-14-(C-methyl-N-octylcarbonimidoyl)-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione.

Molecular Properties

• Compound Name: 14-acetyl-9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-14-(C-methyl-N-octylcarbonimidoyl)-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione
• PubChem CID: 159803425
• Molecular Formula: C84H97NO15
• Molecular Weight: 1360.69 g/mol
• Exact Mass: 1359.69
• IUPAC Name: 14-acetyl-9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-14-(C-methyl-N-octylcarbonimidoyl)-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione
• SMILES: CCCCCCCCCc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c(c1C=C(C)C6/C(C)=N/CCCCCCCC)c23)c54.CCCCCCCCCc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c(c1C=C(C)C6C(C)=O)c23)c54
• InChI: InChI=1S/C46H57NO7.C38H40O8/c1-6-8-10-12-14-15-17-19-30-31-21-26(3)34(27(4)47-20-18-16-13-11-9-7-2)43-42-37(31)40-35(28(24-48)22-32(50)38(40)44(30)52)36-29(25-49)23-33(51)39(41(36)42)45(53)46(43)54-5;1-5-6-7-8-9-10-11-12-22-23-13-18(2)26(19(3)41)35-34-29(23)32-27(20(16-39)14-24(42)30(32)36(22)44)28-21(17-40)15-25(43)31(33(28)34)37(45)38(35)46-4/h21-23,34,48-49,52-53H,6-20,24-25H2,1-5H3;13-15,26,39-40,44-45H,5-12,16-17H2,1-4H3/b47-27+
• InChIKey: DXDNPCDPTHDLLF-DSKVZDGMSA-N
• XLogP: 16.60
• TPSA: 278.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1360.69
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-14-(C-methyl-N-octylcarbonimidoyl)-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione?

The IUPAC name of 14-acetyl-9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-14-(C-methyl-N-octylcarbonimidoyl)-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione (CID 159803425) is 14-acetyl-9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-14-(C-methyl-N-octylcarbonimidoyl)-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione.

What is the SMILES notation for 14-acetyl-9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-14-(C-methyl-N-octylcarbonimidoyl)-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione?

The canonical SMILES for 14-acetyl-9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-14-(C-methyl-N-octylcarbonimidoyl)-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione is CCCCCCCCCc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c(c1C=C(C)C6/C(C)=N/CCCCCCCC)c23)c54.CCCCCCCCCc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c(c1C=C(C)C6C(C)=O)c23)c54.

What is the InChIKey of 14-acetyl-9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-14-(C-methyl-N-octylcarbonimidoyl)-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione?

The InChIKey is DXDNPCDPTHDLLF-DSKVZDGMSA-N. The full InChI is InChI=1S/C46H57NO7.C38H40O8/c1-6-8-10-12-14-15-17-19-30-31-21-26(3)34(27(4)47-20-18-16-13-11-9-7-2)43-42-37(31)40-35(28(24-48)22-32(50)38(40)44(30)52)36-29(25-49)23-33(51)39(41(36)42)45(53)46(43)54-5;1-5-6-7-8-9-10-11-12-22-23-13-18(2)26(19(3)41)35-34-29(23)32-27(20(16-39)14-24(42)30(32)36(22)44)28-21(17-40)15-25(43)31(33(28)34)37(45)38(35)46-4/h21-23,34,48-49,52-53H,6-20,24-25H2,1-5H3;13-15,26,39-40,44-45H,5-12,16-17H2,1-4H3/b47-27+;.

What are the key properties of 14-acetyl-9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-14-(C-methyl-N-octylcarbonimidoyl)-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione?

14-acetyl-9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-14-(C-methyl-N-octylcarbonimidoyl)-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione has a molecular weight of 1360.69 g/mol, XLogP of 16.60, 31 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 14-acetyl-9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-14-(C-methyl-N-octylcarbonimidoyl)-10-nonylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione is sourced from PubChem (CID 159803425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).