(4R,5R,6R)-4-hydroxy-5-[(2S,3E,5E,7E)-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-yl]-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one

C33H52O7 — CID 641674

IUPAC(4R,5R,6R)-4-hydroxy-5-[(2S,3E,5E,7E)-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-yl]-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one
SMILESCO[C@H](/C=C/C(C)C)[C@@H](O)[C@H](O)[C@H](O)/C=C/CC1=C[C@H](O)[C@H]([C@@H](C)/C=C/C=C(C)/C=C/CC(C)(C)O)[C@@H](C)C1=O
InChIInChI=1S/C33H52O7/c1-21(2)17-18-28(40-8)32(38)31(37)26(34)16-10-15-25-20-27(35)29(24(5)30(25)36)23(4)14-9-12-22(3)13-11-19-33(6,7)39/h9-14,16-18,20-21,23-24,26-29,31-32,34-35,37-39H,15,19H2,1-8H3/b13-11+,14-9+,16-10+,18-17+,22-12+/t23-,24+,26+,27-,28+,29+,31+,32+/m0/s1
InChIKeyMIBOPGKYUVLXJH-LUOODDANSA-N
MW560.77 g/mol
LogP4.22
Rot. Bonds15

About (4R,5R,6R)-4-hydroxy-5-[(2S,3E,5E,7E)-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-yl]-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one

(4R,5R,6R)-4-hydroxy-5-[(2S,3E,5E,7E)-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-yl]-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one (PubChem CID 641674) has the molecular formula C33H52O7 and a molecular weight of 560.77 g/mol. Its IUPAC name is (4R,5R,6R)-4-hydroxy-5-[(2S,3E,5E,7E)-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-yl]-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R,6R)-4-hydroxy-5-[(2S,3E,5E,7E)-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-yl]-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one
PubChem CID641674
Molecular FormulaC33H52O7
Molecular Weight560.77 g/mol
Exact Mass560.37
IUPAC Name(4R,5R,6R)-4-hydroxy-5-[(2S,3E,5E,7E)-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-yl]-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one
SMILESCO[C@H](/C=C/C(C)C)[C@@H](O)[C@H](O)[C@H](O)/C=C/CC1=C[C@H](O)[C@H]([C@@H](C)/C=C/C=C(C)/C=C/CC(C)(C)O)[C@@H](C)C1=O
InChIInChI=1S/C33H52O7/c1-21(2)17-18-28(40-8)32(38)31(37)26(34)16-10-15-25-20-27(35)29(24(5)30(25)36)23(4)14-9-12-22(3)13-11-19-33(6,7)39/h9-14,16-18,20-21,23-24,26-29,31-32,34-35,37-39H,15,19H2,1-8H3/b13-11+,14-9+,16-10+,18-17+,22-12+/t23-,24+,26+,27-,28+,29+,31+,32+/m0/s1
InChIKeyMIBOPGKYUVLXJH-LUOODDANSA-N
XLogP4.22
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.77
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,5R,6R)-4-hydroxy-5-[(2S,3E,5E,7E)-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-yl]-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4-hydroxy-5-[(2S,3E,5E,7E)-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-yl]-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one?
The IUPAC name of (4R,5R,6R)-4-hydroxy-5-[(2S,3E,5E,7E)-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-yl]-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one (CID 641674) is (4R,5R,6R)-4-hydroxy-5-[(2S,3E,5E,7E)-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-yl]-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R,6R)-4-hydroxy-5-[(2S,3E,5E,7E)-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-yl]-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one?
The canonical SMILES for (4R,5R,6R)-4-hydroxy-5-[(2S,3E,5E,7E)-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-yl]-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one is CO[C@H](/C=C/C(C)C)[C@@H](O)[C@H](O)[C@H](O)/C=C/CC1=C[C@H](O)[C@H]([C@@H](C)/C=C/C=C(C)/C=C/CC(C)(C)O)[C@@H](C)C1=O.
What is the InChIKey of (4R,5R,6R)-4-hydroxy-5-[(2S,3E,5E,7E)-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-yl]-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one?
The InChIKey is MIBOPGKYUVLXJH-LUOODDANSA-N. The full InChI is InChI=1S/C33H52O7/c1-21(2)17-18-28(40-8)32(38)31(37)26(34)16-10-15-25-20-27(35)29(24(5)30(25)36)23(4)14-9-12-22(3)13-11-19-33(6,7)39/h9-14,16-18,20-21,23-24,26-29,31-32,34-35,37-39H,15,19H2,1-8H3/b13-11+,14-9+,16-10+,18-17+,22-12+/t23-,24+,26+,27-,28+,29+,31+,32+/m0/s1.
What are the key properties of (4R,5R,6R)-4-hydroxy-5-[(2S,3E,5E,7E)-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-yl]-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one?
(4R,5R,6R)-4-hydroxy-5-[(2S,3E,5E,7E)-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-yl]-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one has a molecular weight of 560.77 g/mol, XLogP of 4.22, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4-hydroxy-5-[(2S,3E,5E,7E)-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-yl]-6-methyl-2-[(2E,4R,5R,6S,7R,8E)-4,5,6-trihydroxy-7-methoxy-10-methylundeca-2,8-dienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 641674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).