3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid

C29H46O11 — CID 56776400

IUPAC3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid
SMILESC=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O
InChIInChI=1S/C29H46O11/c1-15(9-11-38-23(34)13-22(32)33)6-7-17-16(2)18(12-20-28(3,4)21(31)8-10-29(17,20)5)39-27-26(37)25(36)24(35)19(14-30)40-27/h9,17-21,24-27,30-31,35-37H,2,6-8,10-14H2,1,3-5H3,(H,32,33)/b15-9-
InChIKeyAPZDDWSEXQOLKA-DHDCSXOGSA-N
MW570.68 g/mol
LogP1.30
Rot. Bonds10

About 3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid

3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid (PubChem CID 56776400) has the molecular formula C29H46O11 and a molecular weight of 570.68 g/mol. Its IUPAC name is 3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid
PubChem CID56776400
Molecular FormulaC29H46O11
Molecular Weight570.68 g/mol
Exact Mass570.30
IUPAC Name3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid
SMILESC=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O
InChIInChI=1S/C29H46O11/c1-15(9-11-38-23(34)13-22(32)33)6-7-17-16(2)18(12-20-28(3,4)21(31)8-10-29(17,20)5)39-27-26(37)25(36)24(35)19(14-30)40-27/h9,17-21,24-27,30-31,35-37H,2,6-8,10-14H2,1,3-5H3,(H,32,33)/b15-9-
InChIKeyAPZDDWSEXQOLKA-DHDCSXOGSA-N
XLogP1.30
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid (CID 56776400) is 3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid is C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O.
What is the InChIKey of 3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid?
The InChIKey is APZDDWSEXQOLKA-DHDCSXOGSA-N. The full InChI is InChI=1S/C29H46O11/c1-15(9-11-38-23(34)13-22(32)33)6-7-17-16(2)18(12-20-28(3,4)21(31)8-10-29(17,20)5)39-27-26(37)25(36)24(35)19(14-30)40-27/h9,17-21,24-27,30-31,35-37H,2,6-8,10-14H2,1,3-5H3,(H,32,33)/b15-9-.
What are the key properties of 3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid?
3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid has a molecular weight of 570.68 g/mol, XLogP of 1.30, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid is sourced from PubChem (CID 56776400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).