3,10-dihydroxy-16,16,19,19,26,26,29,29-octamethyloctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,6,9,13,15(20),21,23,25(30),31-decaene-5,8-dione

C40H42O4 — CID 138969065

IUPAC3,10-dihydroxy-16,16,19,19,26,26,29,29-octamethyloctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,6,9,13,15(20),21,23,25(30),31-decaene-5,8-dione
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)C1c2cc4c(cc2C3c2c(O)c3c(c(O)c21)C(=O)C=CC3=O)C(C)(C)CCC4(C)C
InChIInChI=1S/C40H42O4/c1-37(2)11-12-38(3,4)24-16-20-19(15-23(24)37)29-21-17-25-26(40(7,8)14-13-39(25,5)6)18-22(21)30(20)34-33(29)35(43)31-27(41)9-10-28(42)32(31)36(34)44/h9-10,15-18,29-30,43-44H,11-14H2,1-8H3
InChIKeyHBNZOICUVQVFPJ-UHFFFAOYSA-N
MW586.77 g/mol
LogP8.72
Rot. Bonds

About 3,10-dihydroxy-16,16,19,19,26,26,29,29-octamethyloctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,6,9,13,15(20),21,23,25(30),31-decaene-5,8-dione

3,10-dihydroxy-16,16,19,19,26,26,29,29-octamethyloctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,6,9,13,15(20),21,23,25(30),31-decaene-5,8-dione (PubChem CID 138969065) has the molecular formula C40H42O4 and a molecular weight of 586.77 g/mol. Its IUPAC name is 3,10-dihydroxy-16,16,19,19,26,26,29,29-octamethyloctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,6,9,13,15(20),21,23,25(30),31-decaene-5,8-dione.

Molecular Properties

Compound Name3,10-dihydroxy-16,16,19,19,26,26,29,29-octamethyloctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,6,9,13,15(20),21,23,25(30),31-decaene-5,8-dione
PubChem CID138969065
Molecular FormulaC40H42O4
Molecular Weight586.77 g/mol
Exact Mass586.31
IUPAC Name3,10-dihydroxy-16,16,19,19,26,26,29,29-octamethyloctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,6,9,13,15(20),21,23,25(30),31-decaene-5,8-dione
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)C1c2cc4c(cc2C3c2c(O)c3c(c(O)c21)C(=O)C=CC3=O)C(C)(C)CCC4(C)C
InChIInChI=1S/C40H42O4/c1-37(2)11-12-38(3,4)24-16-20-19(15-23(24)37)29-21-17-25-26(40(7,8)14-13-39(25,5)6)18-22(21)30(20)34-33(29)35(43)31-27(41)9-10-28(42)32(31)36(34)44/h9-10,15-18,29-30,43-44H,11-14H2,1-8H3
InChIKeyHBNZOICUVQVFPJ-UHFFFAOYSA-N
XLogP8.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 3,10-dihydroxy-16,16,19,19,26,26,29,29-octamethyloctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,6,9,13,15(20),21,23,25(30),31-decaene-5,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10-dihydroxy-16,16,19,19,26,26,29,29-octamethyloctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,6,9,13,15(20),21,23,25(30),31-decaene-5,8-dione?
The IUPAC name of 3,10-dihydroxy-16,16,19,19,26,26,29,29-octamethyloctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,6,9,13,15(20),21,23,25(30),31-decaene-5,8-dione (CID 138969065) is 3,10-dihydroxy-16,16,19,19,26,26,29,29-octamethyloctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,6,9,13,15(20),21,23,25(30),31-decaene-5,8-dione.
What is the SMILES notation for 3,10-dihydroxy-16,16,19,19,26,26,29,29-octamethyloctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,6,9,13,15(20),21,23,25(30),31-decaene-5,8-dione?
The canonical SMILES for 3,10-dihydroxy-16,16,19,19,26,26,29,29-octamethyloctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,6,9,13,15(20),21,23,25(30),31-decaene-5,8-dione is CC1(C)CCC(C)(C)c2cc3c(cc21)C1c2cc4c(cc2C3c2c(O)c3c(c(O)c21)C(=O)C=CC3=O)C(C)(C)CCC4(C)C.
What is the InChIKey of 3,10-dihydroxy-16,16,19,19,26,26,29,29-octamethyloctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,6,9,13,15(20),21,23,25(30),31-decaene-5,8-dione?
The InChIKey is HBNZOICUVQVFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O4/c1-37(2)11-12-38(3,4)24-16-20-19(15-23(24)37)29-21-17-25-26(40(7,8)14-13-39(25,5)6)18-22(21)30(20)34-33(29)35(43)31-27(41)9-10-28(42)32(31)36(34)44/h9-10,15-18,29-30,43-44H,11-14H2,1-8H3.
What are the key properties of 3,10-dihydroxy-16,16,19,19,26,26,29,29-octamethyloctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,6,9,13,15(20),21,23,25(30),31-decaene-5,8-dione?
3,10-dihydroxy-16,16,19,19,26,26,29,29-octamethyloctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,6,9,13,15(20),21,23,25(30),31-decaene-5,8-dione has a molecular weight of 586.77 g/mol, XLogP of 8.72, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dihydroxy-16,16,19,19,26,26,29,29-octamethyloctacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2(11),3,6,9,13,15(20),21,23,25(30),31-decaene-5,8-dione is sourced from PubChem (CID 138969065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).