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

C37H47NO3 — CID 162660741

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[(3-methylphenyl)methyl]-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)NCc4cccc(C)c4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C37H47NO3/c1-23-9-8-10-25(19-23)22-38-32(41)34(4)14-13-33(3)15-17-36(6)29-12-11-26-24(2)31(40)28(39)20-27(26)35(29,5)16-18-37(36,7)30(33)21-34/h8-12,19-20,30,40H,13-18,21-22H2,1-7H3,(H,38,41)/t30-,33-,34-,35+,36-,37+/m1/s1
InChIKeyMPYLEELWELQEPA-SUNMMQDUSA-N
MW553.79 g/mol
LogP8.24
Rot. Bonds3

About (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[(3-methylphenyl)methyl]-11-oxo-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-N-[(3-methylphenyl)methyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 162660741) has the molecular formula C37H47NO3 and a molecular weight of 553.79 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[(3-methylphenyl)methyl]-11-oxo-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-N-[(3-methylphenyl)methyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID162660741
Molecular FormulaC37H47NO3
Molecular Weight553.79 g/mol
Exact Mass553.36
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[(3-methylphenyl)methyl]-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)NCc4cccc(C)c4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C37H47NO3/c1-23-9-8-10-25(19-23)22-38-32(41)34(4)14-13-33(3)15-17-36(6)29-12-11-26-24(2)31(40)28(39)20-27(26)35(29,5)16-18-37(36,7)30(33)21-34/h8-12,19-20,30,40H,13-18,21-22H2,1-7H3,(H,38,41)/t30-,33-,34-,35+,36-,37+/m1/s1
InChIKeyMPYLEELWELQEPA-SUNMMQDUSA-N
XLogP8.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[(3-methylphenyl)methyl]-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)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[(3-methylphenyl)methyl]-11-oxo-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-N-[(3-methylphenyl)methyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 162660741) is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[(3-methylphenyl)methyl]-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)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[(3-methylphenyl)methyl]-11-oxo-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-N-[(3-methylphenyl)methyl]-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)NCc4cccc(C)c4)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-N-[(3-methylphenyl)methyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is MPYLEELWELQEPA-SUNMMQDUSA-N. The full InChI is InChI=1S/C37H47NO3/c1-23-9-8-10-25(19-23)22-38-32(41)34(4)14-13-33(3)15-17-36(6)29-12-11-26-24(2)31(40)28(39)20-27(26)35(29,5)16-18-37(36,7)30(33)21-34/h8-12,19-20,30,40H,13-18,21-22H2,1-7H3,(H,38,41)/t30-,33-,34-,35+,36-,37+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[(3-methylphenyl)methyl]-11-oxo-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-N-[(3-methylphenyl)methyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide has a molecular weight of 553.79 g/mol, XLogP of 8.24, 3 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)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[(3-methylphenyl)methyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 162660741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).