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

C33H48N2O3 — CID 134144319

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-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)NCCN(C)C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C33H48N2O3/c1-21-22-9-10-25-31(4,23(22)19-24(36)27(21)37)14-16-33(6)26-20-30(3,28(38)34-17-18-35(7)8)12-11-29(26,2)13-15-32(25,33)5/h9-10,19,26,37H,11-18,20H2,1-8H3,(H,34,38)/t26-,29-,30-,31+,32-,33+/m1/s1
InChIKeyDMDYLUPOMROPNN-CDKFMWKUSA-N
MW520.76 g/mol
LogP6.29
Rot. Bonds4

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

(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 134144319) has the molecular formula C33H48N2O3 and a molecular weight of 520.76 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID134144319
Molecular FormulaC33H48N2O3
Molecular Weight520.76 g/mol
Exact Mass520.37
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-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)NCCN(C)C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C33H48N2O3/c1-21-22-9-10-25-31(4,23(22)19-24(36)27(21)37)14-16-33(6)26-20-30(3,28(38)34-17-18-35(7)8)12-11-29(26,2)13-15-32(25,33)5/h9-10,19,26,37H,11-18,20H2,1-8H3,(H,34,38)/t26-,29-,30-,31+,32-,33+/m1/s1
InChIKeyDMDYLUPOMROPNN-CDKFMWKUSA-N
XLogP6.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 134144319) is (2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.
What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-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)NCCN(C)C)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is DMDYLUPOMROPNN-CDKFMWKUSA-N. The full InChI is InChI=1S/C33H48N2O3/c1-21-22-9-10-25-31(4,23(22)19-24(36)27(21)37)14-16-33(6)26-20-30(3,28(38)34-17-18-35(7)8)12-11-29(26,2)13-15-32(25,33)5/h9-10,19,26,37H,11-18,20H2,1-8H3,(H,34,38)/t26-,29-,30-,31+,32-,33+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide has a molecular weight of 520.76 g/mol, XLogP of 6.29, 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)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 134144319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).