[(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate

C43H62N2O5 — CID 67829069

IUPAC[(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate
SMILESCOc1ccccc1N1CCN(C(=O)C2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)C5[C@@]6(C)C(OC(C)=O)CCC(C)(C)C6CC[C@]54C)[C@@H]3C2)CC1
InChIInChI=1S/C43H62N2O5/c1-28(46)50-35-15-16-38(2,3)34-14-17-42(7)36(43(34,35)8)32(47)26-29-30-27-40(5,19-18-39(30,4)20-21-41(29,42)6)37(48)45-24-22-44(23-25-45)31-12-10-11-13-33(31)49-9/h10-13,26,30,34-36H,14-25,27H2,1-9H3/t30-,34?,35?,36?,39+,40?,41+,42+,43+/m0/s1
InChIKeyTWZYQSCWBWLCBI-MBWXBLBCSA-N
MW686.98 g/mol
LogP8.26
Rot. Bonds4

About [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate

[(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate (PubChem CID 67829069) has the molecular formula C43H62N2O5 and a molecular weight of 686.98 g/mol. Its IUPAC name is [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate.

Molecular Properties

Compound Name[(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate
PubChem CID67829069
Molecular FormulaC43H62N2O5
Molecular Weight686.98 g/mol
Exact Mass686.47
IUPAC Name[(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate
SMILESCOc1ccccc1N1CCN(C(=O)C2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)C5[C@@]6(C)C(OC(C)=O)CCC(C)(C)C6CC[C@]54C)[C@@H]3C2)CC1
InChIInChI=1S/C43H62N2O5/c1-28(46)50-35-15-16-38(2,3)34-14-17-42(7)36(43(34,35)8)32(47)26-29-30-27-40(5,19-18-39(30,4)20-21-41(29,42)6)37(48)45-24-22-44(23-25-45)31-12-10-11-13-33(31)49-9/h10-13,26,30,34-36H,14-25,27H2,1-9H3/t30-,34?,35?,36?,39+,40?,41+,42+,43+/m0/s1
InChIKeyTWZYQSCWBWLCBI-MBWXBLBCSA-N
XLogP8.26
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.98
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate with MolForge

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Related Compounds

[4-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-8,8-dimethyl-3,5,11-trioxo-4-azatricyclo[5.2.2.02,6]undecan-1-yl] acetate
CID 10256308
[4-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565336
[4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-8,11-dimethyl-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-1-yl] acetate
CID 44565406
3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl 2-[(5S,7R)-3-methyl-1-adamantyl]acetate;dihydrochloride
CID 45262366
3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl adamantane-1-carboxylate;dihydrochloride
CID 45262372
2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl adamantane-1-carboxylate;dihydrochloride
CID 45262390
[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[(4-methoxyphenyl)carbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 145987211
[(1R,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2S)-2-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]sulfanyl-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 156016836
Adamantan-1-yl-[4-(2-methoxy-phenyl)-piperazin-1-yl]-methanone
CID 2839591
2-[(2R)-5,8-dimethyl-7-(2-morpholin-4-ylethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 134787165
US20230340011, Example 624.
CID 169312556
[4-(2-Ethoxyphenyl)piperazin-1-yl]-(3-hydroxy-1-adamantyl)methanone
CID 4837284

Frequently Asked Questions

What is the IUPAC name of [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate?
The IUPAC name of [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate (CID 67829069) is [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate.
What is the SMILES notation for [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate?
The canonical SMILES for [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate is COc1ccccc1N1CCN(C(=O)C2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)C5[C@@]6(C)C(OC(C)=O)CCC(C)(C)C6CC[C@]54C)[C@@H]3C2)CC1.
What is the InChIKey of [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate?
The InChIKey is TWZYQSCWBWLCBI-MBWXBLBCSA-N. The full InChI is InChI=1S/C43H62N2O5/c1-28(46)50-35-15-16-38(2,3)34-14-17-42(7)36(43(34,35)8)32(47)26-29-30-27-40(5,19-18-39(30,4)20-21-41(29,42)6)37(48)45-24-22-44(23-25-45)31-12-10-11-13-33(31)49-9/h10-13,26,30,34-36H,14-25,27H2,1-9H3/t30-,34?,35?,36?,39+,40?,41+,42+,43+/m0/s1.
What are the key properties of [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate?
[(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate has a molecular weight of 686.98 g/mol, XLogP of 8.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate is sourced from PubChem (CID 67829069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).