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

C41H52N2O5 — CID 155526848

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCOc1ccc(/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)cc1
InChIInChI=1S/C41H52N2O5/c1-26-29-13-14-32-39(4,30(29)24-31(44)35(26)46)19-21-41(6)33-25-38(3,17-16-37(33,2)18-20-40(32,41)5)36(47)43-23-22-42-34(45)15-10-27-8-11-28(48-7)12-9-27/h8-15,24,33,46H,16-23,25H2,1-7H3,(H,42,45)(H,43,47)/b15-10+/t33-,37-,38-,39+,40-,41+/m1/s1
InChIKeyYRVNJASFDNPUMW-CTKKRYGVSA-N
MW652.88 g/mol
LogP7.57
Rot. Bonds7

About (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-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)-10-hydroxy-N-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 155526848) has the molecular formula C41H52N2O5 and a molecular weight of 652.88 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-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)-10-hydroxy-N-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID155526848
Molecular FormulaC41H52N2O5
Molecular Weight652.88 g/mol
Exact Mass652.39
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCOc1ccc(/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)cc1
InChIInChI=1S/C41H52N2O5/c1-26-29-13-14-32-39(4,30(29)24-31(44)35(26)46)19-21-41(6)33-25-38(3,17-16-37(33,2)18-20-40(32,41)5)36(47)43-23-22-42-34(45)15-10-27-8-11-28(48-7)12-9-27/h8-15,24,33,46H,16-23,25H2,1-7H3,(H,42,45)(H,43,47)/b15-10+/t33-,37-,38-,39+,40-,41+/m1/s1
InChIKeyYRVNJASFDNPUMW-CTKKRYGVSA-N
XLogP7.57
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-N-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-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)-10-hydroxy-N-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-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)-10-hydroxy-N-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 155526848) is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-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)-10-hydroxy-N-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-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)-10-hydroxy-N-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is COc1ccc(/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)cc1.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is YRVNJASFDNPUMW-CTKKRYGVSA-N. The full InChI is InChI=1S/C41H52N2O5/c1-26-29-13-14-32-39(4,30(29)24-31(44)35(26)46)19-21-41(6)33-25-38(3,17-16-37(33,2)18-20-40(32,41)5)36(47)43-23-22-42-34(45)15-10-27-8-11-28(48-7)12-9-27/h8-15,24,33,46H,16-23,25H2,1-7H3,(H,42,45)(H,43,47)/b15-10+/t33-,37-,38-,39+,40-,41+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-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)-10-hydroxy-N-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-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 652.88 g/mol, XLogP of 7.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-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 155526848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).