(E)-3-[(1R,2R,4aR,5R,8S,8aR)-5-hydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid

C30H50O6 — CID 127028164

IUPAC(E)-3-[(1R,2R,4aR,5R,8S,8aR)-5-hydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid
SMILESCC1=C[C@@]2(C)[C@@H]([C@@H](/C=C(\C)C(=O)O)[C@@H]1/C(C)=C/C[C@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C)[C@@H](C)CC[C@H]2O
InChIInChI=1S/C30H50O6/c1-16(2)28(34)21(7)24(32)14-22(31)11-9-17(3)26-20(6)15-30(8)25(33)12-10-18(4)27(30)23(26)13-19(5)29(35)36/h9,13,15-16,18,21-28,31-34H,10-12,14H2,1-8H3,(H,35,36)/b17-9+,19-13+/t18-,21-,22-,23-,24+,25+,26+,27+,28-,30+/m0/s1
InChIKeyIPFPENCNKJXPGE-MLQUKJJWSA-N
MW506.72 g/mol
LogP4.72
Rot. Bonds10

About (E)-3-[(1R,2R,4aR,5R,8S,8aR)-5-hydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid

(E)-3-[(1R,2R,4aR,5R,8S,8aR)-5-hydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid (PubChem CID 127028164) has the molecular formula C30H50O6 and a molecular weight of 506.72 g/mol. Its IUPAC name is (E)-3-[(1R,2R,4aR,5R,8S,8aR)-5-hydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(1R,2R,4aR,5R,8S,8aR)-5-hydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid
PubChem CID127028164
Molecular FormulaC30H50O6
Molecular Weight506.72 g/mol
Exact Mass506.36
IUPAC Name(E)-3-[(1R,2R,4aR,5R,8S,8aR)-5-hydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid
SMILESCC1=C[C@@]2(C)[C@@H]([C@@H](/C=C(\C)C(=O)O)[C@@H]1/C(C)=C/C[C@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C)[C@@H](C)CC[C@H]2O
InChIInChI=1S/C30H50O6/c1-16(2)28(34)21(7)24(32)14-22(31)11-9-17(3)26-20(6)15-30(8)25(33)12-10-18(4)27(30)23(26)13-19(5)29(35)36/h9,13,15-16,18,21-28,31-34H,10-12,14H2,1-8H3,(H,35,36)/b17-9+,19-13+/t18-,21-,22-,23-,24+,25+,26+,27+,28-,30+/m0/s1
InChIKeyIPFPENCNKJXPGE-MLQUKJJWSA-N
XLogP4.72
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.72
LogP ≤ 54.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[(1R,2R,4aR,5R,8S,8aR)-5-hydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1R,2R,4aR,5R,8S,8aR)-5-hydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[(1R,2R,4aR,5R,8S,8aR)-5-hydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid (CID 127028164) is (E)-3-[(1R,2R,4aR,5R,8S,8aR)-5-hydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[(1R,2R,4aR,5R,8S,8aR)-5-hydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[(1R,2R,4aR,5R,8S,8aR)-5-hydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid is CC1=C[C@@]2(C)[C@@H]([C@@H](/C=C(\C)C(=O)O)[C@@H]1/C(C)=C/C[C@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C)[C@@H](C)CC[C@H]2O.
What is the InChIKey of (E)-3-[(1R,2R,4aR,5R,8S,8aR)-5-hydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid?
The InChIKey is IPFPENCNKJXPGE-MLQUKJJWSA-N. The full InChI is InChI=1S/C30H50O6/c1-16(2)28(34)21(7)24(32)14-22(31)11-9-17(3)26-20(6)15-30(8)25(33)12-10-18(4)27(30)23(26)13-19(5)29(35)36/h9,13,15-16,18,21-28,31-34H,10-12,14H2,1-8H3,(H,35,36)/b17-9+,19-13+/t18-,21-,22-,23-,24+,25+,26+,27+,28-,30+/m0/s1.
What are the key properties of (E)-3-[(1R,2R,4aR,5R,8S,8aR)-5-hydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid?
(E)-3-[(1R,2R,4aR,5R,8S,8aR)-5-hydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid has a molecular weight of 506.72 g/mol, XLogP of 4.72, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1R,2R,4aR,5R,8S,8aR)-5-hydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 127028164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).