(2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic acid

C30H46O7 — CID 146682737

IUPAC(2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic acid
SMILESC=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CC[C@@H](O)C(C)(C)O)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H46O7/c1-17(2)19-9-10-21-20(28(19,5)14-13-24(33)34)12-15-29(6)25(22(31)16-30(21,29)7)18(26(35)36)8-11-23(32)27(3,4)37/h10,12,18-19,22-23,25,31-32,37H,1,8-9,11,13-16H2,2-7H3,(H,33,34)(H,35,36)/t18-,19+,22-,23-,25+,28+,29-,30+/m1/s1
InChIKeyYEEROKSIOBPFET-JBIWJWGBSA-N
MW518.69 g/mol
LogP4.72
Rot. Bonds10

About (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic acid

(2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic acid (PubChem CID 146682737) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic acid.

Molecular Properties

Compound Name(2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic acid
PubChem CID146682737
Molecular FormulaC30H46O7
Molecular Weight518.69 g/mol
Exact Mass518.32
IUPAC Name(2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic acid
SMILESC=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CC[C@@H](O)C(C)(C)O)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H46O7/c1-17(2)19-9-10-21-20(28(19,5)14-13-24(33)34)12-15-29(6)25(22(31)16-30(21,29)7)18(26(35)36)8-11-23(32)27(3,4)37/h10,12,18-19,22-23,25,31-32,37H,1,8-9,11,13-16H2,2-7H3,(H,33,34)(H,35,36)/t18-,19+,22-,23-,25+,28+,29-,30+/m1/s1
InChIKeyYEEROKSIOBPFET-JBIWJWGBSA-N
XLogP4.72
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 54.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic 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 (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic acid?
The IUPAC name of (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic acid (CID 146682737) is (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic acid.
What is the SMILES notation for (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic acid?
The canonical SMILES for (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic acid is C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CC[C@@H](O)C(C)(C)O)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic acid?
The InChIKey is YEEROKSIOBPFET-JBIWJWGBSA-N. The full InChI is InChI=1S/C30H46O7/c1-17(2)19-9-10-21-20(28(19,5)14-13-24(33)34)12-15-29(6)25(22(31)16-30(21,29)7)18(26(35)36)8-11-23(32)27(3,4)37/h10,12,18-19,22-23,25,31-32,37H,1,8-9,11,13-16H2,2-7H3,(H,33,34)(H,35,36)/t18-,19+,22-,23-,25+,28+,29-,30+/m1/s1.
What are the key properties of (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic acid?
(2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic acid has a molecular weight of 518.69 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 (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5,6-dihydroxy-6-methylheptanoic acid is sourced from PubChem (CID 146682737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).