(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

C35H50N2O3 — CID 134143251

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCN4CCCC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C35H50N2O3/c1-23-24-9-10-27-33(4,25(24)21-26(38)29(23)39)14-16-35(6)28-22-32(3,12-11-31(28,2)13-15-34(27,35)5)30(40)36-17-20-37-18-7-8-19-37/h9-10,21,28,39H,7-8,11-20,22H2,1-6H3,(H,36,40)/t28-,31-,32-,33+,34-,35+/m1/s1
InChIKeyFYSKEGGIPNCCDV-GTKRWHGSSA-N
MW546.80 g/mol
LogP6.83
Rot. Bonds4

About (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 134143251) has the molecular formula C35H50N2O3 and a molecular weight of 546.80 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID134143251
Molecular FormulaC35H50N2O3
Molecular Weight546.80 g/mol
Exact Mass546.38
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCN4CCCC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C35H50N2O3/c1-23-24-9-10-27-33(4,25(24)21-26(38)29(23)39)14-16-35(6)28-22-32(3,12-11-31(28,2)13-15-34(27,35)5)30(40)36-17-20-37-18-7-8-19-37/h9-10,21,28,39H,7-8,11-20,22H2,1-6H3,(H,36,40)/t28-,31-,32-,33+,34-,35+/m1/s1
InChIKeyFYSKEGGIPNCCDV-GTKRWHGSSA-N
XLogP6.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide 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,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 134143251) is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.
What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCN4CCCC4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is FYSKEGGIPNCCDV-GTKRWHGSSA-N. The full InChI is InChI=1S/C35H50N2O3/c1-23-24-9-10-27-33(4,25(24)21-26(38)29(23)39)14-16-35(6)28-22-32(3,12-11-31(28,2)13-15-34(27,35)5)30(40)36-17-20-37-18-7-8-19-37/h9-10,21,28,39H,7-8,11-20,22H2,1-6H3,(H,36,40)/t28-,31-,32-,33+,34-,35+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide has a molecular weight of 546.80 g/mol, XLogP of 6.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 134143251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).