[1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate

C43H62N2O5 — CID 57031128

IUPAC[1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate
SMILESCOc1ccccc1N1CCN(C(=O)C2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)C5[C@@]6(C)CCCC(C)(C)C6CC[C@]54C)[C@H]3C2)C(OC(C)=O)C1
InChIInChI=1S/C43H62N2O5/c1-28(46)50-35-27-44(31-13-10-11-14-33(31)49-9)23-24-45(35)37(48)40(5)20-19-39(4)21-22-42(7)29(30(39)26-40)25-32(47)36-41(6)17-12-16-38(2,3)34(41)15-18-43(36,42)8/h10-11,13-14,25,30,34-36H,12,15-24,26-27H2,1-9H3/t30-,34?,35?,36?,39-,40?,41+,42-,43-/m1/s1
InChIKeyGAPNNWGDFGEQOU-KFLOIXQKSA-N
MW686.98 g/mol
LogP8.60
Rot. Bonds4

About [1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate

[1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate (PubChem CID 57031128) has the molecular formula C43H62N2O5 and a molecular weight of 686.98 g/mol. Its IUPAC name is [1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate.

Molecular Properties

Compound Name[1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate
PubChem CID57031128
Molecular FormulaC43H62N2O5
Molecular Weight686.98 g/mol
Exact Mass686.47
IUPAC Name[1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate
SMILESCOc1ccccc1N1CCN(C(=O)C2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)C5[C@@]6(C)CCCC(C)(C)C6CC[C@]54C)[C@H]3C2)C(OC(C)=O)C1
InChIInChI=1S/C43H62N2O5/c1-28(46)50-35-27-44(31-13-10-11-14-33(31)49-9)23-24-45(35)37(48)40(5)20-19-39(4)21-22-42(7)29(30(39)26-40)25-32(47)36-41(6)17-12-16-38(2,3)34(41)15-18-43(36,42)8/h10-11,13-14,25,30,34-36H,12,15-24,26-27H2,1-9H3/t30-,34?,35?,36?,39-,40?,41+,42-,43-/m1/s1
InChIKeyGAPNNWGDFGEQOU-KFLOIXQKSA-N
XLogP8.60
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 ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate?
The IUPAC name of [1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate (CID 57031128) is [1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate.
What is the SMILES notation for [1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate?
The canonical SMILES for [1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate is COc1ccccc1N1CCN(C(=O)C2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)C5[C@@]6(C)CCCC(C)(C)C6CC[C@]54C)[C@H]3C2)C(OC(C)=O)C1.
What is the InChIKey of [1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate?
The InChIKey is GAPNNWGDFGEQOU-KFLOIXQKSA-N. The full InChI is InChI=1S/C43H62N2O5/c1-28(46)50-35-27-44(31-13-10-11-14-33(31)49-9)23-24-45(35)37(48)40(5)20-19-39(4)21-22-42(7)29(30(39)26-40)25-32(47)36-41(6)17-12-16-38(2,3)34(41)15-18-43(36,42)8/h10-11,13-14,25,30,34-36H,12,15-24,26-27H2,1-9H3/t30-,34?,35?,36?,39-,40?,41+,42-,43-/m1/s1.
What are the key properties of [1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate?
[1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate has a molecular weight of 686.98 g/mol, XLogP of 8.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4aS,6aS,6bR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]-4-(2-methoxyphenyl)piperazin-2-yl] acetate is sourced from PubChem (CID 57031128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).