(2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione

C35H46O9 — CID 95223066

IUPAC(2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione
SMILESC/C(=C\CC/C(C)=C/C[C@]1(O)C(=O)c2c(O)cc(C)c3c(O)c(C)c(O)c(c23)C1=O)CC/C=C(\CO)CC[C@@H](O)C(C)(C)O
InChIInChI=1S/C35H46O9/c1-19(11-8-12-23(18-36)13-14-25(38)34(5,6)43)9-7-10-20(2)15-16-35(44)32(41)27-24(37)17-21(3)26-28(27)29(33(35)42)31(40)22(4)30(26)39/h9,12,15,17,25,36-40,43-44H,7-8,10-11,13-14,16,18H2,1-6H3/b19-9+,20-15+,23-12-/t25-,35+/m1/s1
InChIKeyYKKQCMZRKKBHMY-KVHDNOMISA-N
MW610.74 g/mol
LogP5.36
Rot. Bonds13

About (2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione

(2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione (PubChem CID 95223066) has the molecular formula C35H46O9 and a molecular weight of 610.74 g/mol. Its IUPAC name is (2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione.

Molecular Properties

Compound Name(2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione
PubChem CID95223066
Molecular FormulaC35H46O9
Molecular Weight610.74 g/mol
Exact Mass610.31
IUPAC Name(2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione
SMILESC/C(=C\CC/C(C)=C/C[C@]1(O)C(=O)c2c(O)cc(C)c3c(O)c(C)c(O)c(c23)C1=O)CC/C=C(\CO)CC[C@@H](O)C(C)(C)O
InChIInChI=1S/C35H46O9/c1-19(11-8-12-23(18-36)13-14-25(38)34(5,6)43)9-7-10-20(2)15-16-35(44)32(41)27-24(37)17-21(3)26-28(27)29(33(35)42)31(40)22(4)30(26)39/h9,12,15,17,25,36-40,43-44H,7-8,10-11,13-14,16,18H2,1-6H3/b19-9+,20-15+,23-12-/t25-,35+/m1/s1
InChIKeyYKKQCMZRKKBHMY-KVHDNOMISA-N
XLogP5.36
TPSA175.75 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 55.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione?
The IUPAC name of (2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione (CID 95223066) is (2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione.
What is the SMILES notation for (2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione?
The canonical SMILES for (2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione is C/C(=C\CC/C(C)=C/C[C@]1(O)C(=O)c2c(O)cc(C)c3c(O)c(C)c(O)c(c23)C1=O)CC/C=C(\CO)CC[C@@H](O)C(C)(C)O.
What is the InChIKey of (2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione?
The InChIKey is YKKQCMZRKKBHMY-KVHDNOMISA-N. The full InChI is InChI=1S/C35H46O9/c1-19(11-8-12-23(18-36)13-14-25(38)34(5,6)43)9-7-10-20(2)15-16-35(44)32(41)27-24(37)17-21(3)26-28(27)29(33(35)42)31(40)22(4)30(26)39/h9,12,15,17,25,36-40,43-44H,7-8,10-11,13-14,16,18H2,1-6H3/b19-9+,20-15+,23-12-/t25-,35+/m1/s1.
What are the key properties of (2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione?
(2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione has a molecular weight of 610.74 g/mol, XLogP of 5.36, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione is sourced from PubChem (CID 95223066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).