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

C43H56N2O7 — CID 155545045

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCOc1cc(/C=C/C(=O)NCCNC(=O)[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)cc(OC)c1OC
InChIInChI=1S/C43H56N2O7/c1-26-28-11-12-33-41(4,29(28)24-30(46)36(26)48)17-19-43(6)34-25-40(3,15-14-39(34,2)16-18-42(33,43)5)38(49)45-21-20-44-35(47)13-10-27-22-31(50-7)37(52-9)32(23-27)51-8/h10-13,22-24,34,48H,14-21,25H2,1-9H3,(H,44,47)(H,45,49)/b13-10+/t34-,39-,40-,41+,42-,43+/m1/s1
InChIKeyQJKRYVHFNYWCHL-AYIAGYMUSA-N
MW712.93 g/mol
LogP7.58
Rot. Bonds9

About (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethyl]-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-11-oxo-N-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 155545045) has the molecular formula C43H56N2O7 and a molecular weight of 712.93 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethyl]-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-11-oxo-N-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID155545045
Molecular FormulaC43H56N2O7
Molecular Weight712.93 g/mol
Exact Mass712.41
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCOc1cc(/C=C/C(=O)NCCNC(=O)[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)cc(OC)c1OC
InChIInChI=1S/C43H56N2O7/c1-26-28-11-12-33-41(4,29(28)24-30(46)36(26)48)17-19-43(6)34-25-40(3,15-14-39(34,2)16-18-42(33,43)5)38(49)45-21-20-44-35(47)13-10-27-22-31(50-7)37(52-9)32(23-27)51-8/h10-13,22-24,34,48H,14-21,25H2,1-9H3,(H,44,47)(H,45,49)/b13-10+/t34-,39-,40-,41+,42-,43+/m1/s1
InChIKeyQJKRYVHFNYWCHL-AYIAGYMUSA-N
XLogP7.58
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.93
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-11-oxo-N-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethyl]-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-11-oxo-N-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethyl]-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-11-oxo-N-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 155545045) is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethyl]-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-11-oxo-N-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethyl]-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-11-oxo-N-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is COc1cc(/C=C/C(=O)NCCNC(=O)[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)cc(OC)c1OC.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is QJKRYVHFNYWCHL-AYIAGYMUSA-N. The full InChI is InChI=1S/C43H56N2O7/c1-26-28-11-12-33-41(4,29(28)24-30(46)36(26)48)17-19-43(6)34-25-40(3,15-14-39(34,2)16-18-42(33,43)5)38(49)45-21-20-44-35(47)13-10-27-22-31(50-7)37(52-9)32(23-27)51-8/h10-13,22-24,34,48H,14-21,25H2,1-9H3,(H,44,47)(H,45,49)/b13-10+/t34-,39-,40-,41+,42-,43+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethyl]-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-11-oxo-N-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide has a molecular weight of 712.93 g/mol, XLogP of 7.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-11-oxo-N-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 155545045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).