13,15,29-trihydroxy-2,12,14-trimethyl-30-(2-methyl-1,3-dioxolan-2-yl)hentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid

C38H54O7 — CID 72659140

IUPAC13,15,29-trihydroxy-2,12,14-trimethyl-30-(2-methyl-1,3-dioxolan-2-yl)hentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid
SMILESCC(=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(O)C(C)C1(C)OCCO1)C(=O)O
InChIInChI=1S/C38H54O7/c1-30(24-20-16-12-11-13-17-21-25-31(2)37(42)43)36(41)32(3)34(39)26-22-18-14-9-7-6-8-10-15-19-23-27-35(40)33(4)38(5)44-28-29-45-38/h6-11,13-15,17-26,30,32-36,39-41H,12,16,27-29H2,1-5H3,(H,42,43)
InChIKeyHKYBVAVCXNWLMG-UHFFFAOYSA-N
MW622.84 g/mol
LogP6.95
Rot. Bonds20

About 13,15,29-trihydroxy-2,12,14-trimethyl-30-(2-methyl-1,3-dioxolan-2-yl)hentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid

13,15,29-trihydroxy-2,12,14-trimethyl-30-(2-methyl-1,3-dioxolan-2-yl)hentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid (PubChem CID 72659140) has the molecular formula C38H54O7 and a molecular weight of 622.84 g/mol. Its IUPAC name is 13,15,29-trihydroxy-2,12,14-trimethyl-30-(2-methyl-1,3-dioxolan-2-yl)hentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid.

Molecular Properties

Compound Name13,15,29-trihydroxy-2,12,14-trimethyl-30-(2-methyl-1,3-dioxolan-2-yl)hentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid
PubChem CID72659140
Molecular FormulaC38H54O7
Molecular Weight622.84 g/mol
Exact Mass622.39
IUPAC Name13,15,29-trihydroxy-2,12,14-trimethyl-30-(2-methyl-1,3-dioxolan-2-yl)hentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid
SMILESCC(=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(O)C(C)C1(C)OCCO1)C(=O)O
InChIInChI=1S/C38H54O7/c1-30(24-20-16-12-11-13-17-21-25-31(2)37(42)43)36(41)32(3)34(39)26-22-18-14-9-7-6-8-10-15-19-23-27-35(40)33(4)38(5)44-28-29-45-38/h6-11,13-15,17-26,30,32-36,39-41H,12,16,27-29H2,1-5H3,(H,42,43)
InChIKeyHKYBVAVCXNWLMG-UHFFFAOYSA-N
XLogP6.95
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.84
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 13,15,29-trihydroxy-2,12,14-trimethyl-30-(2-methyl-1,3-dioxolan-2-yl)hentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,15,29-trihydroxy-2,12,14-trimethyl-30-(2-methyl-1,3-dioxolan-2-yl)hentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid?
The IUPAC name of 13,15,29-trihydroxy-2,12,14-trimethyl-30-(2-methyl-1,3-dioxolan-2-yl)hentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid (CID 72659140) is 13,15,29-trihydroxy-2,12,14-trimethyl-30-(2-methyl-1,3-dioxolan-2-yl)hentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid.
What is the SMILES notation for 13,15,29-trihydroxy-2,12,14-trimethyl-30-(2-methyl-1,3-dioxolan-2-yl)hentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid?
The canonical SMILES for 13,15,29-trihydroxy-2,12,14-trimethyl-30-(2-methyl-1,3-dioxolan-2-yl)hentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid is CC(=CC=CC=CCCC=CC(C)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(O)C(C)C1(C)OCCO1)C(=O)O.
What is the InChIKey of 13,15,29-trihydroxy-2,12,14-trimethyl-30-(2-methyl-1,3-dioxolan-2-yl)hentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid?
The InChIKey is HKYBVAVCXNWLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O7/c1-30(24-20-16-12-11-13-17-21-25-31(2)37(42)43)36(41)32(3)34(39)26-22-18-14-9-7-6-8-10-15-19-23-27-35(40)33(4)38(5)44-28-29-45-38/h6-11,13-15,17-26,30,32-36,39-41H,12,16,27-29H2,1-5H3,(H,42,43).
What are the key properties of 13,15,29-trihydroxy-2,12,14-trimethyl-30-(2-methyl-1,3-dioxolan-2-yl)hentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid?
13,15,29-trihydroxy-2,12,14-trimethyl-30-(2-methyl-1,3-dioxolan-2-yl)hentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid has a molecular weight of 622.84 g/mol, XLogP of 6.95, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,15,29-trihydroxy-2,12,14-trimethyl-30-(2-methyl-1,3-dioxolan-2-yl)hentriaconta-2,4,6,10,16,18,20,22,24,26-decaenoic acid is sourced from PubChem (CID 72659140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).