9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-16-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-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

C86H100O24 — CID 159087026

About 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-16-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-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-5,21-bis(hydroxymethyl)-10-methoxy-16-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-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 159087026) has the molecular formula C86H100O24 and a molecular weight of 1517.72 g/mol. Its IUPAC name is 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-16-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-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 Name: 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-16-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-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: 159087026
• Molecular Formula: C86H100O24
• Molecular Weight: 1517.72 g/mol
• Exact Mass: 1516.66
• IUPAC Name: 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-16-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-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
• SMILES: COCCOCCOCCOCCCC(=O)CCCCCc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c(c1C=C(C)C6)c23)c54.COCCOCCOCCOCCCC(=O)CCCCCc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c(c1CC(C)=C6)c23)c54
• InChI: InChI=1S/2C43H50O12/c2*1-24-18-29-28(10-6-4-5-8-27(46)9-7-11-53-14-15-55-17-16-54-13-12-51-2)41(49)37-31(47)20-25(22-44)33-34-26(23-45)21-32(48)38-40(34)36(35(29)39(33)37)30(19-24)43(52-3)42(38)50/h19-21,44-45,49-50H,4-18,22-23H2,1-3H3;18,20-21,44-45,49-50H,4-17,19,22-23H2,1-3H3
• InChIKey: YIBCCUAQDYLIFO-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 356.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 44
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1517.72
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-16-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-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 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-16-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-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 159087026) is 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-16-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-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 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-16-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-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 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-16-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-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 COCCOCCOCCOCCCC(=O)CCCCCc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c(c1C=C(C)C6)c23)c54.COCCOCCOCCOCCCC(=O)CCCCCc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c(c1CC(C)=C6)c23)c54.

What is the InChIKey of 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-16-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-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 YIBCCUAQDYLIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C43H50O12/c2*1-24-18-29-28(10-6-4-5-8-27(46)9-7-11-53-14-15-55-17-16-54-13-12-51-2)41(49)37-31(47)20-25(22-44)33-34-26(23-45)21-32(48)38-40(34)36(35(29)39(33)37)30(19-24)43(52-3)42(38)50/h19-21,44-45,49-50H,4-18,22-23H2,1-3H3;18,20-21,44-45,49-50H,4-17,19,22-23H2,1-3H3.

What are the key properties of 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-16-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-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-5,21-bis(hydroxymethyl)-10-methoxy-16-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-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 1517.72 g/mol, XLogP of 10.82, 44 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-16-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-10-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxononyl]-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 159087026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).