(3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione

C48H76O12 — CID 10259958

IUPAC(3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione
SMILESCCC(O)C(C)C(O)CC(O)C(O)/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(=O)/C=C(\C)C(=O)O1)O2
InChIInChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12+,16-14+,28-19-,29-23+,33-21+,34-24+
InChIKeyGQHNSYURZJAIPC-IFGCVEQJSA-N
MW845.12 g/mol
LogP5.91
Rot. Bonds10

About (3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione

(3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione (PubChem CID 10259958) has the molecular formula C48H76O12 and a molecular weight of 845.12 g/mol. Its IUPAC name is (3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione.

Molecular Properties

Compound Name(3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione
PubChem CID10259958
Molecular FormulaC48H76O12
Molecular Weight845.12 g/mol
Exact Mass844.53
IUPAC Name(3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione
SMILESCCC(O)C(C)C(O)CC(O)C(O)/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(=O)/C=C(\C)C(=O)O1)O2
InChIInChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12+,16-14+,28-19-,29-23+,33-21+,34-24+
InChIKeyGQHNSYURZJAIPC-IFGCVEQJSA-N
XLogP5.91
TPSA211.28 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500845.12
LogP ≤ 55.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione?
The IUPAC name of (3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione (CID 10259958) is (3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione.
What is the SMILES notation for (3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione?
The canonical SMILES for (3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione is CCC(O)C(C)C(O)CC(O)C(O)/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(=O)/C=C(\C)C(=O)O1)O2.
What is the InChIKey of (3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione?
The InChIKey is GQHNSYURZJAIPC-IFGCVEQJSA-N. The full InChI is InChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12+,16-14+,28-19-,29-23+,33-21+,34-24+.
What are the key properties of (3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione?
(3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione has a molecular weight of 845.12 g/mol, XLogP of 5.91, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione is sourced from PubChem (CID 10259958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).