(2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid

C29H38O8 — CID 177447675

IUPAC(2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid
SMILESCC(=O)O[C@H]1C2=C(C(=O)C(=O)C(C)=C2O)[C@](C)(CC/C=C(/CCC=C(C)C)C(=O)O)[C@H]2CCC(C)(O)[C@H]12
InChIInChI=1S/C29H38O8/c1-15(2)9-7-10-18(27(34)35)11-8-13-28(5)19-12-14-29(6,36)21(19)26(37-17(4)30)20-22(28)25(33)24(32)16(3)23(20)31/h9,11,19,21,26,31,36H,7-8,10,12-14H2,1-6H3,(H,34,35)/b18-11-/t19-,21-,26-,28+,29?/m0/s1
InChIKeyCDOCDVVBBNLDIB-BJTJJYOISA-N
MW514.62 g/mol
LogP4.53
Rot. Bonds8

About (2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid

(2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid (PubChem CID 177447675) has the molecular formula C29H38O8 and a molecular weight of 514.62 g/mol. Its IUPAC name is (2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name(2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid
PubChem CID177447675
Molecular FormulaC29H38O8
Molecular Weight514.62 g/mol
Exact Mass514.26
IUPAC Name(2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid
SMILESCC(=O)O[C@H]1C2=C(C(=O)C(=O)C(C)=C2O)[C@](C)(CC/C=C(/CCC=C(C)C)C(=O)O)[C@H]2CCC(C)(O)[C@H]12
InChIInChI=1S/C29H38O8/c1-15(2)9-7-10-18(27(34)35)11-8-13-28(5)19-12-14-29(6,36)21(19)26(37-17(4)30)20-22(28)25(33)24(32)16(3)23(20)31/h9,11,19,21,26,31,36H,7-8,10,12-14H2,1-6H3,(H,34,35)/b18-11-/t19-,21-,26-,28+,29?/m0/s1
InChIKeyCDOCDVVBBNLDIB-BJTJJYOISA-N
XLogP4.53
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid?
The IUPAC name of (2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid (CID 177447675) is (2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid.
What is the SMILES notation for (2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid?
The canonical SMILES for (2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid is CC(=O)O[C@H]1C2=C(C(=O)C(=O)C(C)=C2O)[C@](C)(CC/C=C(/CCC=C(C)C)C(=O)O)[C@H]2CCC(C)(O)[C@H]12.
What is the InChIKey of (2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid?
The InChIKey is CDOCDVVBBNLDIB-BJTJJYOISA-N. The full InChI is InChI=1S/C29H38O8/c1-15(2)9-7-10-18(27(34)35)11-8-13-28(5)19-12-14-29(6,36)21(19)26(37-17(4)30)20-22(28)25(33)24(32)16(3)23(20)31/h9,11,19,21,26,31,36H,7-8,10,12-14H2,1-6H3,(H,34,35)/b18-11-/t19-,21-,26-,28+,29?/m0/s1.
What are the key properties of (2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid?
(2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid has a molecular weight of 514.62 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-[(3aS,4R,9R,9aS)-9-acetyloxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-3,3a,9,9a-tetrahydro-2H-cyclopenta[b]naphthalen-4-yl]propylidene]-6-methylhept-5-enoic acid is sourced from PubChem (CID 177447675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).