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

C41H52N2O4 — CID 155516486

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-[[(E)-3-(4-methylphenyl)prop-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/c4ccc(C)cc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C41H52N2O4/c1-26-8-10-28(11-9-26)12-15-34(45)42-22-23-43-36(47)38(4)17-16-37(3)18-20-40(6)32-14-13-29-27(2)35(46)31(44)24-30(29)39(32,5)19-21-41(40,7)33(37)25-38/h8-15,24,33,46H,16-23,25H2,1-7H3,(H,42,45)(H,43,47)/b15-12+/t33-,37-,38-,39+,40-,41+/m1/s1
InChIKeyQTFMVRMBNOOUNA-OROOYELTSA-N
MW636.88 g/mol
LogP7.87
Rot. Bonds6

About (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-[[(E)-3-(4-methylphenyl)prop-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)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 155516486) 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)-3-(4-methylphenyl)prop-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)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID155516486
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)-3-(4-methylphenyl)prop-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/c4ccc(C)cc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C41H52N2O4/c1-26-8-10-28(11-9-26)12-15-34(45)42-22-23-43-36(47)38(4)17-16-37(3)18-20-40(6)32-14-13-29-27(2)35(46)31(44)24-30(29)39(32,5)19-21-41(40,7)33(37)25-38/h8-15,24,33,46H,16-23,25H2,1-7H3,(H,42,45)(H,43,47)/b15-12+/t33-,37-,38-,39+,40-,41+/m1/s1
InChIKeyQTFMVRMBNOOUNA-OROOYELTSA-N
XLogP7.87
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 ≤ 57.87
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)-3-(4-methylphenyl)prop-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)-3-(4-methylphenyl)prop-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)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 155516486) is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-[[(E)-3-(4-methylphenyl)prop-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)-3-(4-methylphenyl)prop-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)-3-(4-methylphenyl)prop-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/c4ccc(C)cc4)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)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is QTFMVRMBNOOUNA-OROOYELTSA-N. The full InChI is InChI=1S/C41H52N2O4/c1-26-8-10-28(11-9-26)12-15-34(45)42-22-23-43-36(47)38(4)17-16-37(3)18-20-40(6)32-14-13-29-27(2)35(46)31(44)24-30(29)39(32,5)19-21-41(40,7)33(37)25-38/h8-15,24,33,46H,16-23,25H2,1-7H3,(H,42,45)(H,43,47)/b15-12+/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)-3-(4-methylphenyl)prop-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)-3-(4-methylphenyl)prop-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 7.87, 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)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 155516486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).