(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-(2-hydroxyethoxy)-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

C32H45NO4 — CID 146609979

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-(2-hydroxyethoxy)-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC[C@@]12CC[C@@]3(C)C4=CC(=O)C(OCCO)=C(C)C4=CC=C3[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(N)=O)C[C@H]12
InChIInChI=1S/C32H45NO4/c1-7-32-15-13-30(5)22-18-23(35)26(37-17-16-34)20(2)21(22)8-9-24(30)31(32,6)14-12-28(3)10-11-29(4,27(33)36)19-25(28)32/h8-9,18,25,34H,7,10-17,19H2,1-6H3,(H2,33,36)/t25-,28-,29-,30+,31-,32+/m1/s1
InChIKeyQOWGTCWLTNGEJP-JSJVQHDDSA-N
MW507.72 g/mol
LogP5.94
Rot. Bonds5

About (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-(2-hydroxyethoxy)-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-(2-hydroxyethoxy)-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 146609979) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-(2-hydroxyethoxy)-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-(2-hydroxyethoxy)-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID146609979
Molecular FormulaC32H45NO4
Molecular Weight507.72 g/mol
Exact Mass507.33
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-(2-hydroxyethoxy)-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC[C@@]12CC[C@@]3(C)C4=CC(=O)C(OCCO)=C(C)C4=CC=C3[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(N)=O)C[C@H]12
InChIInChI=1S/C32H45NO4/c1-7-32-15-13-30(5)22-18-23(35)26(37-17-16-34)20(2)21(22)8-9-24(30)31(32,6)14-12-28(3)10-11-29(4,27(33)36)19-25(28)32/h8-9,18,25,34H,7,10-17,19H2,1-6H3,(H2,33,36)/t25-,28-,29-,30+,31-,32+/m1/s1
InChIKeyQOWGTCWLTNGEJP-JSJVQHDDSA-N
XLogP5.94
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-(2-hydroxyethoxy)-2,4a,6a,6a,9-pentamethyl-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)-14a-ethyl-10-(2-hydroxyethoxy)-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-(2-hydroxyethoxy)-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 146609979) is (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-(2-hydroxyethoxy)-2,4a,6a,6a,9-pentamethyl-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)-14a-ethyl-10-(2-hydroxyethoxy)-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-(2-hydroxyethoxy)-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is CC[C@@]12CC[C@@]3(C)C4=CC(=O)C(OCCO)=C(C)C4=CC=C3[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(N)=O)C[C@H]12.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-(2-hydroxyethoxy)-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is QOWGTCWLTNGEJP-JSJVQHDDSA-N. The full InChI is InChI=1S/C32H45NO4/c1-7-32-15-13-30(5)22-18-23(35)26(37-17-16-34)20(2)21(22)8-9-24(30)31(32,6)14-12-28(3)10-11-29(4,27(33)36)19-25(28)32/h8-9,18,25,34H,7,10-17,19H2,1-6H3,(H2,33,36)/t25-,28-,29-,30+,31-,32+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-(2-hydroxyethoxy)-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-(2-hydroxyethoxy)-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide has a molecular weight of 507.72 g/mol, XLogP of 5.94, 5 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)-14a-ethyl-10-(2-hydroxyethoxy)-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 146609979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).