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

C31H43NO3 — CID 46184627

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-N-ethyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCCNC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C31H43NO3/c1-8-32-26(35)28(4)12-11-27(3)13-15-30(6)23-10-9-20-19(2)25(34)22(33)17-21(20)29(23,5)14-16-31(30,7)24(27)18-28/h9-10,17,24,34H,8,11-16,18H2,1-7H3,(H,32,35)/t24-,27-,28-,29+,30-,31+/m1/s1
InChIKeyYGLDJGRHKCVIQN-ZRCCSVPJSA-N
MW477.69 g/mol
LogP6.75
Rot. Bonds2

About (2R,4aS,6aR,6aS,14aS,14bR)-N-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-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 46184627) has the molecular formula C31H43NO3 and a molecular weight of 477.69 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-N-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-ethyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID46184627
Molecular FormulaC31H43NO3
Molecular Weight477.69 g/mol
Exact Mass477.32
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-N-ethyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCCNC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C31H43NO3/c1-8-32-26(35)28(4)12-11-27(3)13-15-30(6)23-10-9-20-19(2)25(34)22(33)17-21(20)29(23,5)14-16-31(30,7)24(27)18-28/h9-10,17,24,34H,8,11-16,18H2,1-7H3,(H,32,35)/t24-,27-,28-,29+,30-,31+/m1/s1
InChIKeyYGLDJGRHKCVIQN-ZRCCSVPJSA-N
XLogP6.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-N-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-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-ethyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 46184627) is (2R,4aS,6aR,6aS,14aS,14bR)-N-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-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-ethyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is CCNC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-N-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 YGLDJGRHKCVIQN-ZRCCSVPJSA-N. The full InChI is InChI=1S/C31H43NO3/c1-8-32-26(35)28(4)12-11-27(3)13-15-30(6)23-10-9-20-19(2)25(34)22(33)17-21(20)29(23,5)14-16-31(30,7)24(27)18-28/h9-10,17,24,34H,8,11-16,18H2,1-7H3,(H,32,35)/t24-,27-,28-,29+,30-,31+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-N-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-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 477.69 g/mol, XLogP of 6.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS,14bR)-N-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 46184627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).