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

C41H52N2O4 — CID 155523712

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]-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)NCCNC(=O)/C(C)=C/c4ccccc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C41H52N2O4/c1-26(23-28-11-9-8-10-12-28)35(46)42-21-22-43-36(47)38(4)16-15-37(3)17-19-40(6)32-14-13-29-27(2)34(45)31(44)24-30(29)39(32,5)18-20-41(40,7)33(37)25-38/h8-14,23-24,33,45H,15-22,25H2,1-7H3,(H,42,46)(H,43,47)/b26-23+/t33-,37-,38-,39+,40-,41+/m1/s1
InChIKeyYXEHBRIMMAYLPK-ZCOXAIHXSA-N
MW636.88 g/mol
LogP7.95
Rot. Bonds6

About (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]-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-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 155523712) has the molecular formula C41H52N2O4 and a molecular weight of 636.88 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]-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-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID155523712
Molecular FormulaC41H52N2O4
Molecular Weight636.88 g/mol
Exact Mass636.39
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]-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)NCCNC(=O)/C(C)=C/c4ccccc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C41H52N2O4/c1-26(23-28-11-9-8-10-12-28)35(46)42-21-22-43-36(47)38(4)16-15-37(3)17-19-40(6)32-14-13-29-27(2)34(45)31(44)24-30(29)39(32,5)18-20-41(40,7)33(37)25-38/h8-14,23-24,33,45H,15-22,25H2,1-7H3,(H,42,46)(H,43,47)/b26-23+/t33-,37-,38-,39+,40-,41+/m1/s1
InChIKeyYXEHBRIMMAYLPK-ZCOXAIHXSA-N
XLogP7.95
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.88
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]-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-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]-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-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 155523712) is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]-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-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]-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-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]-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)NCCNC(=O)/C(C)=C/c4ccccc4)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-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is YXEHBRIMMAYLPK-ZCOXAIHXSA-N. The full InChI is InChI=1S/C41H52N2O4/c1-26(23-28-11-9-8-10-12-28)35(46)42-21-22-43-36(47)38(4)16-15-37(3)17-19-40(6)32-14-13-29-27(2)34(45)31(44)24-30(29)39(32,5)18-20-41(40,7)33(37)25-38/h8-14,23-24,33,45H,15-22,25H2,1-7H3,(H,42,46)(H,43,47)/b26-23+/t33-,37-,38-,39+,40-,41+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]-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-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide has a molecular weight of 636.88 g/mol, XLogP of 7.95, 6 rotatable bonds, 3 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-N-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 155523712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).