(E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide

C55H75N3O5 — CID 46912943

IUPAC(E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)CN2CCN(C(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CCC(NC(=O)/C=C/c7ccc(OC)cc7)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)CC2)cc1
InChIInChI=1S/C55H75N3O5/c1-50(2)28-30-55(49(61)58-34-32-57(33-35-58)37-40(59)16-10-38-11-17-41(62-8)18-12-38)31-29-53(6)43(44(55)36-50)21-22-46-52(5)26-25-47(51(3,4)45(52)24-27-54(46,53)7)56-48(60)23-15-39-13-19-42(63-9)20-14-39/h10-21,23,44-47H,22,24-37H2,1-9H3,(H,56,60)/b16-10+,23-15+/t44-,45-,46+,47?,52-,53+,54+,55-/m0/s1
InChIKeyRZISGQHVAFFRGN-KWBIAIEESA-N
MW858.22 g/mol
LogP10.43
Rot. Bonds10

About (E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 46912943) has the molecular formula C55H75N3O5 and a molecular weight of 858.22 g/mol. Its IUPAC name is (E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID46912943
Molecular FormulaC55H75N3O5
Molecular Weight858.22 g/mol
Exact Mass857.57
IUPAC Name(E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)CN2CCN(C(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CCC(NC(=O)/C=C/c7ccc(OC)cc7)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)CC2)cc1
InChIInChI=1S/C55H75N3O5/c1-50(2)28-30-55(49(61)58-34-32-57(33-35-58)37-40(59)16-10-38-11-17-41(62-8)18-12-38)31-29-53(6)43(44(55)36-50)21-22-46-52(5)26-25-47(51(3,4)45(52)24-27-54(46,53)7)56-48(60)23-15-39-13-19-42(63-9)20-14-39/h10-21,23,44-47H,22,24-37H2,1-9H3,(H,56,60)/b16-10+,23-15+/t44-,45-,46+,47?,52-,53+,54+,55-/m0/s1
InChIKeyRZISGQHVAFFRGN-KWBIAIEESA-N
XLogP10.43
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.22
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-N-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 53494106
benzyl (4aS,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 46912761
[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-(azetidin-1-yl)methanone
CID 155446311
[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone
CID 53493976
methyl (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71078945
(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 100982252
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 24813825
(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 162534142
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 91266281
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 11124097
(4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride
CID 87275228
(4aR,6aR,6aR,6bR,8aR,10S,11R,12aS,14bR)-11-hydroxy-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162960057

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 46912943) is (E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)CN2CCN(C(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CCC(NC(=O)/C=C/c7ccc(OC)cc7)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)CC2)cc1.
What is the InChIKey of (E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is RZISGQHVAFFRGN-KWBIAIEESA-N. The full InChI is InChI=1S/C55H75N3O5/c1-50(2)28-30-55(49(61)58-34-32-57(33-35-58)37-40(59)16-10-38-11-17-41(62-8)18-12-38)31-29-53(6)43(44(55)36-50)21-22-46-52(5)26-25-47(51(3,4)45(52)24-27-54(46,53)7)56-48(60)23-15-39-13-19-42(63-9)20-14-39/h10-21,23,44-47H,22,24-37H2,1-9H3,(H,56,60)/b16-10+,23-15+/t44-,45-,46+,47?,52-,53+,54+,55-/m0/s1.
What are the key properties of (E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 858.22 g/mol, XLogP of 10.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 46912943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).