(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

C33H50O4 — CID 102480393

IUPAC(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
SMILESC=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)OCC)C3=CC[C@]12C)C(C)C
InChIInChI=1S/C33H50O4/c1-10-37-29(34)17-18-31(7)25(22(4)5)13-14-28-27(31)16-20-32(8)26(15-19-33(28,32)9)24(30(35)36)12-11-23(6)21(2)3/h14,16,21,24-26H,4,6,10-13,15,17-20H2,1-3,5,7-9H3,(H,35,36)/t24-,25+,26-,31+,32-,33+/m1/s1
InChIKeyPMJATQUJKYISSR-DBJVCEQOSA-N
MW510.76 g/mol
LogP8.30
Rot. Bonds11

About (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid (PubChem CID 102480393) has the molecular formula C33H50O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
PubChem CID102480393
Molecular FormulaC33H50O4
Molecular Weight510.76 g/mol
Exact Mass510.37
IUPAC Name(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
SMILESC=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)OCC)C3=CC[C@]12C)C(C)C
InChIInChI=1S/C33H50O4/c1-10-37-29(34)17-18-31(7)25(22(4)5)13-14-28-27(31)16-20-32(8)26(15-19-33(28,32)9)24(30(35)36)12-11-23(6)21(2)3/h14,16,21,24-26H,4,6,10-13,15,17-20H2,1-3,5,7-9H3,(H,35,36)/t24-,25+,26-,31+,32-,33+/m1/s1
InChIKeyPMJATQUJKYISSR-DBJVCEQOSA-N
XLogP8.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic 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)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid?
The IUPAC name of (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid (CID 102480393) is (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid.
What is the SMILES notation for (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid?
The canonical SMILES for (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid is C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)OCC)C3=CC[C@]12C)C(C)C.
What is the InChIKey of (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid?
The InChIKey is PMJATQUJKYISSR-DBJVCEQOSA-N. The full InChI is InChI=1S/C33H50O4/c1-10-37-29(34)17-18-31(7)25(22(4)5)13-14-28-27(31)16-20-32(8)26(15-19-33(28,32)9)24(30(35)36)12-11-23(6)21(2)3/h14,16,21,24-26H,4,6,10-13,15,17-20H2,1-3,5,7-9H3,(H,35,36)/t24-,25+,26-,31+,32-,33+/m1/s1.
What are the key properties of (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid?
(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid has a molecular weight of 510.76 g/mol, XLogP of 8.30, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(3-ethoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid is sourced from PubChem (CID 102480393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).