14-acetyl-9,17-dihydroxy-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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

C72H73NO21 — CID 159019399

IUPAC14-acetyl-9,17-dihydroxy-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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
SMILESCOc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(CCCOCCO)c6c(c(c1C(/C(C)=N/CCOCCO)C(C)=C6)c23)c54.COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(CCCOCCO)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54
InChIInChI=1S/C38H41NO11.C34H32O10/c1-18-15-21-20(7-6-11-49-13-9-40)36(44)28-22(42)16-24(46-3)30-31-25(47-4)17-23(43)29-34(31)33(27(21)32(28)30)35(38(48-5)37(29)45)26(18)19(2)39-8-12-50-14-10-41;1-14-11-17-16(7-6-9-44-10-8-35)32(39)24-18(37)12-20(41-3)26-27-21(42-4)13-19(38)25-30(27)29(23(17)28(24)26)31(22(14)15(2)36)34(43-5)33(25)40/h15-17,26,40-41,44-45H,6-14H2,1-5H3;11-13,22,35,39-40H,6-10H2,1-5H3/b39-19+;
InChIKeyJTMQENVABSHSPV-OAESOWOCSA-N
MW1288.36 g/mol
LogP8.61
Rot. Bonds25

About 14-acetyl-9,17-dihydroxy-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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 159019399) has the molecular formula C72H73NO21 and a molecular weight of 1288.36 g/mol. Its IUPAC name is 14-acetyl-9,17-dihydroxy-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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 Name14-acetyl-9,17-dihydroxy-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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 CID159019399
Molecular FormulaC72H73NO21
Molecular Weight1288.36 g/mol
Exact Mass1287.47
IUPAC Name14-acetyl-9,17-dihydroxy-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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
SMILESCOc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(CCCOCCO)c6c(c(c1C(/C(C)=N/CCOCCO)C(C)=C6)c23)c54.COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(CCCOCCO)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54
InChIInChI=1S/C38H41NO11.C34H32O10/c1-18-15-21-20(7-6-11-49-13-9-40)36(44)28-22(42)16-24(46-3)30-31-25(47-4)17-23(43)29-34(31)33(27(21)32(28)30)35(38(48-5)37(29)45)26(18)19(2)39-8-12-50-14-10-41;1-14-11-17-16(7-6-9-44-10-8-35)32(39)24-18(37)12-20(41-3)26-27-21(42-4)13-19(38)25-30(27)29(23(17)28(24)26)31(22(14)15(2)36)34(43-5)33(25)40/h15-17,26,40-41,44-45H,6-14H2,1-5H3;11-13,22,35,39-40H,6-10H2,1-5H3/b39-19+;
InChIKeyJTMQENVABSHSPV-OAESOWOCSA-N
XLogP8.61
TPSA322.39 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001288.36
LogP ≤ 58.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

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'}

Analyze 14-acetyl-9,17-dihydroxy-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-acetyl-9,17-dihydroxy-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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 159019399) is 14-acetyl-9,17-dihydroxy-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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 COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(CCCOCCO)c6c(c(c1C(/C(C)=N/CCOCCO)C(C)=C6)c23)c54.COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(CCCOCCO)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54.
What is the InChIKey of 14-acetyl-9,17-dihydroxy-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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 JTMQENVABSHSPV-OAESOWOCSA-N. The full InChI is InChI=1S/C38H41NO11.C34H32O10/c1-18-15-21-20(7-6-11-49-13-9-40)36(44)28-22(42)16-24(46-3)30-31-25(47-4)17-23(43)29-34(31)33(27(21)32(28)30)35(38(48-5)37(29)45)26(18)19(2)39-8-12-50-14-10-41;1-14-11-17-16(7-6-9-44-10-8-35)32(39)24-18(37)12-20(41-3)26-27-21(42-4)13-19(38)25-30(27)29(23(17)28(24)26)31(22(14)15(2)36)34(43-5)33(25)40/h15-17,26,40-41,44-45H,6-14H2,1-5H3;11-13,22,35,39-40H,6-10H2,1-5H3/b39-19+;.
What are the key properties of 14-acetyl-9,17-dihydroxy-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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 1288.36 g/mol, XLogP of 8.61, 25 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 14-acetyl-9,17-dihydroxy-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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 159019399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).