10-(cyclopentylamino)-14-(N-cyclopentyl-C-methylcarbonimidoyl)-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

C39H40N2O7 — CID 166811474

IUPAC10-(cyclopentylamino)-14-(N-cyclopentyl-C-methylcarbonimidoyl)-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
SMILESCOc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(NC6CCCC6)c6c(c(c1C(/C(C)=N/C1CCCC1)C(C)=C6)c23)c54
InChIInChI=1S/C39H40N2O7/c1-17-14-21-27-32-28(37(44)36(21)41-20-12-8-9-13-20)22(42)15-24(46-3)30(32)31-25(47-4)16-23(43)29-34(31)33(27)35(39(48-5)38(29)45)26(17)18(2)40-19-10-6-7-11-19/h14-16,19-20,26,41,44-45H,6-13H2,1-5H3/b40-18+
InChIKeyQXPBXBIITOHSSL-VWRJOHBLSA-N
MW648.76 g/mol
LogP7.59
Rot. Bonds7

About 10-(cyclopentylamino)-14-(N-cyclopentyl-C-methylcarbonimidoyl)-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

10-(cyclopentylamino)-14-(N-cyclopentyl-C-methylcarbonimidoyl)-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 166811474) has the molecular formula C39H40N2O7 and a molecular weight of 648.76 g/mol. Its IUPAC name is 10-(cyclopentylamino)-14-(N-cyclopentyl-C-methylcarbonimidoyl)-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 Name10-(cyclopentylamino)-14-(N-cyclopentyl-C-methylcarbonimidoyl)-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 CID166811474
Molecular FormulaC39H40N2O7
Molecular Weight648.76 g/mol
Exact Mass648.28
IUPAC Name10-(cyclopentylamino)-14-(N-cyclopentyl-C-methylcarbonimidoyl)-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
SMILESCOc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(NC6CCCC6)c6c(c(c1C(/C(C)=N/C1CCCC1)C(C)=C6)c23)c54
InChIInChI=1S/C39H40N2O7/c1-17-14-21-27-32-28(37(44)36(21)41-20-12-8-9-13-20)22(42)15-24(46-3)30(32)31-25(47-4)16-23(43)29-34(31)33(27)35(39(48-5)38(29)45)26(17)18(2)40-19-10-6-7-11-19/h14-16,19-20,26,41,44-45H,6-13H2,1-5H3/b40-18+
InChIKeyQXPBXBIITOHSSL-VWRJOHBLSA-N
XLogP7.59
TPSA126.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.76
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 10-(cyclopentylamino)-14-(N-cyclopentyl-C-methylcarbonimidoyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(cyclopentylamino)-14-(N-cyclopentyl-C-methylcarbonimidoyl)-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 10-(cyclopentylamino)-14-(N-cyclopentyl-C-methylcarbonimidoyl)-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 166811474) is 10-(cyclopentylamino)-14-(N-cyclopentyl-C-methylcarbonimidoyl)-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 10-(cyclopentylamino)-14-(N-cyclopentyl-C-methylcarbonimidoyl)-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 10-(cyclopentylamino)-14-(N-cyclopentyl-C-methylcarbonimidoyl)-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)=N/C1CCCC1)C(C)=C6)c23)c54.
What is the InChIKey of 10-(cyclopentylamino)-14-(N-cyclopentyl-C-methylcarbonimidoyl)-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 QXPBXBIITOHSSL-VWRJOHBLSA-N. The full InChI is InChI=1S/C39H40N2O7/c1-17-14-21-27-32-28(37(44)36(21)41-20-12-8-9-13-20)22(42)15-24(46-3)30(32)31-25(47-4)16-23(43)29-34(31)33(27)35(39(48-5)38(29)45)26(17)18(2)40-19-10-6-7-11-19/h14-16,19-20,26,41,44-45H,6-13H2,1-5H3/b40-18+.
What are the key properties of 10-(cyclopentylamino)-14-(N-cyclopentyl-C-methylcarbonimidoyl)-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?
10-(cyclopentylamino)-14-(N-cyclopentyl-C-methylcarbonimidoyl)-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 648.76 g/mol, XLogP of 7.59, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(cyclopentylamino)-14-(N-cyclopentyl-C-methylcarbonimidoyl)-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 166811474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).