6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol

C33H47NO2 — CID 123960568

IUPAC6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol
SMILESC=c1c(O)c(O)cc2c1=CC=C1C2(C)CCC2(C)C3CC(C)(CN4CCCC4)CCC3(C)CCC12C
InChIInChI=1S/C33H47NO2/c1-22-23-9-10-26-31(4,24(23)19-25(35)28(22)36)14-16-33(6)27-20-29(2,21-34-17-7-8-18-34)11-12-30(27,3)13-15-32(26,33)5/h9-10,19,27,35-36H,1,7-8,11-18,20-21H2,2-6H3
InChIKeyXFYCAOVGQUVWQC-UHFFFAOYSA-N
MW489.74 g/mol
LogP5.99
Rot. Bonds2

About 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol

6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol (PubChem CID 123960568) has the molecular formula C33H47NO2 and a molecular weight of 489.74 g/mol. Its IUPAC name is 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol.

Molecular Properties

Compound Name6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol
PubChem CID123960568
Molecular FormulaC33H47NO2
Molecular Weight489.74 g/mol
Exact Mass489.36
IUPAC Name6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol
SMILESC=c1c(O)c(O)cc2c1=CC=C1C2(C)CCC2(C)C3CC(C)(CN4CCCC4)CCC3(C)CCC12C
InChIInChI=1S/C33H47NO2/c1-22-23-9-10-26-31(4,24(23)19-25(35)28(22)36)14-16-33(6)27-20-29(2,21-34-17-7-8-18-34)11-12-30(27,3)13-15-32(26,33)5/h9-10,19,27,35-36H,1,7-8,11-18,20-21H2,2-6H3
InChIKeyXFYCAOVGQUVWQC-UHFFFAOYSA-N
XLogP5.99
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.74
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol 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 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol?
The IUPAC name of 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol (CID 123960568) is 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol.
What is the SMILES notation for 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol?
The canonical SMILES for 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol is C=c1c(O)c(O)cc2c1=CC=C1C2(C)CCC2(C)C3CC(C)(CN4CCCC4)CCC3(C)CCC12C.
What is the InChIKey of 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol?
The InChIKey is XFYCAOVGQUVWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO2/c1-22-23-9-10-26-31(4,24(23)19-25(35)28(22)36)14-16-33(6)27-20-29(2,21-34-17-7-8-18-34)11-12-30(27,3)13-15-32(26,33)5/h9-10,19,27,35-36H,1,7-8,11-18,20-21H2,2-6H3.
What are the key properties of 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol?
6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol has a molecular weight of 489.74 g/mol, XLogP of 5.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,6b,8a,11,14a-pentamethyl-4-methylidene-11-(pyrrolidin-1-ylmethyl)-7,8,9,10,12,12a,13,14-octahydropicene-2,3-diol is sourced from PubChem (CID 123960568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).