14-(N-heptyl-C-methylcarbonimidoyl)-10-(hexylamino)-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

C42H50N2O7 — CID 158159726

About 14-(N-heptyl-C-methylcarbonimidoyl)-10-(hexylamino)-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-(N-heptyl-C-methylcarbonimidoyl)-10-(hexylamino)-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 158159726) has the molecular formula C42H50N2O7 and a molecular weight of 694.87 g/mol. Its IUPAC name is 14-(N-heptyl-C-methylcarbonimidoyl)-10-(hexylamino)-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-(N-heptyl-C-methylcarbonimidoyl)-10-(hexylamino)-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: 158159726
• Molecular Formula: C42H50N2O7
• Molecular Weight: 694.87 g/mol
• Exact Mass: 694.36
• IUPAC Name: 14-(N-heptyl-C-methylcarbonimidoyl)-10-(hexylamino)-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: CCCCCCC/N=C(\C)C1C(C)=Cc2c(NCCCCCC)c(O)c3c(=O)cc(OC)c4c5c(OC)cc(=O)c6c(O)c(OC)c1c(c2c34)c65
• InChI: InChI=1S/C42H50N2O7/c1-8-10-12-14-16-17-43-23(4)29-22(3)19-24-30-35-31(40(47)39(24)44-18-15-13-11-9-2)25(45)20-27(49-5)33(35)34-28(50-6)21-26(46)32-37(34)36(30)38(29)42(51-7)41(32)48/h19-21,29,44,47-48H,8-18H2,1-7H3/b43-23+
• InChIKey: SXXVTFBIUOZGRB-MODVXTFTSA-N
• XLogP: 9.26
• TPSA: 126.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.87
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-(N-heptyl-C-methylcarbonimidoyl)-10-(hexylamino)-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-(N-heptyl-C-methylcarbonimidoyl)-10-(hexylamino)-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 158159726) is 14-(N-heptyl-C-methylcarbonimidoyl)-10-(hexylamino)-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-(N-heptyl-C-methylcarbonimidoyl)-10-(hexylamino)-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-(N-heptyl-C-methylcarbonimidoyl)-10-(hexylamino)-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 CCCCCCC/N=C(\C)C1C(C)=Cc2c(NCCCCCC)c(O)c3c(=O)cc(OC)c4c5c(OC)cc(=O)c6c(O)c(OC)c1c(c2c34)c65.

What is the InChIKey of 14-(N-heptyl-C-methylcarbonimidoyl)-10-(hexylamino)-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 SXXVTFBIUOZGRB-MODVXTFTSA-N. The full InChI is InChI=1S/C42H50N2O7/c1-8-10-12-14-16-17-43-23(4)29-22(3)19-24-30-35-31(40(47)39(24)44-18-15-13-11-9-2)25(45)20-27(49-5)33(35)34-28(50-6)21-26(46)32-37(34)36(30)38(29)42(51-7)41(32)48/h19-21,29,44,47-48H,8-18H2,1-7H3/b43-23+.

What are the key properties of 14-(N-heptyl-C-methylcarbonimidoyl)-10-(hexylamino)-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-(N-heptyl-C-methylcarbonimidoyl)-10-(hexylamino)-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 694.87 g/mol, XLogP of 9.26, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(N-heptyl-C-methylcarbonimidoyl)-10-(hexylamino)-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 158159726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).