(3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione

C48H78O10 — CID 139583323

IUPAC(3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione
SMILESCCC(O)C(C)C(O)CC(O)C/C=C(\C)CC(C)C1CC(O)C(C)/C=C\C=C/CC(C)C(=O)CC2CCC(C)C(O)(C/C=C(C)\C=C(\C)C(O)C/C=C(/C)C(=O)O1)O2
InChIInChI=1S/C48H78O10/c1-11-41(50)38(10)45(54)27-39(49)20-17-30(2)26-36(8)46-29-44(53)33(5)16-14-12-13-15-32(4)43(52)28-40-21-19-37(9)48(56,58-40)24-23-31(3)25-35(7)42(51)22-18-34(6)47(55)57-46/h12-14,16-18,23,25,32-33,36-42,44-46,49-51,53-54,56H,11,15,19-22,24,26-29H2,1-10H3/b13-12-,16-14-,30-17+,31-23-,34-18-,35-25-
InChIKeyWOCRMBMRJOSSHX-NKUGXYOMSA-N
MW815.14 g/mol
LogP7.76
Rot. Bonds10

About (3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione

(3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione (PubChem CID 139583323) has the molecular formula C48H78O10 and a molecular weight of 815.14 g/mol. Its IUPAC name is (3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione.

Molecular Properties

Compound Name(3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione
PubChem CID139583323
Molecular FormulaC48H78O10
Molecular Weight815.14 g/mol
Exact Mass814.56
IUPAC Name(3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione
SMILESCCC(O)C(C)C(O)CC(O)C/C=C(\C)CC(C)C1CC(O)C(C)/C=C\C=C/CC(C)C(=O)CC2CCC(C)C(O)(C/C=C(C)\C=C(\C)C(O)C/C=C(/C)C(=O)O1)O2
InChIInChI=1S/C48H78O10/c1-11-41(50)38(10)45(54)27-39(49)20-17-30(2)26-36(8)46-29-44(53)33(5)16-14-12-13-15-32(4)43(52)28-40-21-19-37(9)48(56,58-40)24-23-31(3)25-35(7)42(51)22-18-34(6)47(55)57-46/h12-14,16-18,23,25,32-33,36-42,44-46,49-51,53-54,56H,11,15,19-22,24,26-29H2,1-10H3/b13-12-,16-14-,30-17+,31-23-,34-18-,35-25-
InChIKeyWOCRMBMRJOSSHX-NKUGXYOMSA-N
XLogP7.76
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.14
LogP ≤ 57.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione?
The IUPAC name of (3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione (CID 139583323) is (3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione.
What is the SMILES notation for (3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione?
The canonical SMILES for (3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione is CCC(O)C(C)C(O)CC(O)C/C=C(\C)CC(C)C1CC(O)C(C)/C=C\C=C/CC(C)C(=O)CC2CCC(C)C(O)(C/C=C(C)\C=C(\C)C(O)C/C=C(/C)C(=O)O1)O2.
What is the InChIKey of (3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione?
The InChIKey is WOCRMBMRJOSSHX-NKUGXYOMSA-N. The full InChI is InChI=1S/C48H78O10/c1-11-41(50)38(10)45(54)27-39(49)20-17-30(2)26-36(8)46-29-44(53)33(5)16-14-12-13-15-32(4)43(52)28-40-21-19-37(9)48(56,58-40)24-23-31(3)25-35(7)42(51)22-18-34(6)47(55)57-46/h12-14,16-18,23,25,32-33,36-42,44-46,49-51,53-54,56H,11,15,19-22,24,26-29H2,1-10H3/b13-12-,16-14-,30-17+,31-23-,34-18-,35-25-.
What are the key properties of (3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione?
(3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione has a molecular weight of 815.14 g/mol, XLogP of 7.76, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione is sourced from PubChem (CID 139583323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).