benzhydryl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]acetate

C34H43NO4 — CID 86749640

IUPACbenzhydryl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]acetate
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OCC(=O)OC(c5ccccc5)c5ccccc5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C34H43NO4/c1-33-21-19-30(36)35(3)28(33)16-14-25-26-15-17-29(34(26,2)20-18-27(25)33)38-22-31(37)39-32(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,25-29,32H,14-22H2,1-3H3/t25-,26-,27-,28+,29-,33+,34-/m0/s1
InChIKeyNJTZDKFWSPOERZ-GHUWKCOBSA-N
MW529.72 g/mol
LogP6.57
Rot. Bonds6

About benzhydryl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]acetate

benzhydryl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]acetate (PubChem CID 86749640) has the molecular formula C34H43NO4 and a molecular weight of 529.72 g/mol. Its IUPAC name is benzhydryl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]acetate.

Molecular Properties

Compound Namebenzhydryl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]acetate
PubChem CID86749640
Molecular FormulaC34H43NO4
Molecular Weight529.72 g/mol
Exact Mass529.32
IUPAC Namebenzhydryl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]acetate
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OCC(=O)OC(c5ccccc5)c5ccccc5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C34H43NO4/c1-33-21-19-30(36)35(3)28(33)16-14-25-26-15-17-29(34(26,2)20-18-27(25)33)38-22-31(37)39-32(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,25-29,32H,14-22H2,1-3H3/t25-,26-,27-,28+,29-,33+,34-/m0/s1
InChIKeyNJTZDKFWSPOERZ-GHUWKCOBSA-N
XLogP6.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzhydryl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]acetate?
The IUPAC name of benzhydryl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]acetate (CID 86749640) is benzhydryl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]acetate.
What is the SMILES notation for benzhydryl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]acetate?
The canonical SMILES for benzhydryl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]acetate is CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OCC(=O)OC(c5ccccc5)c5ccccc5)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of benzhydryl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]acetate?
The InChIKey is NJTZDKFWSPOERZ-GHUWKCOBSA-N. The full InChI is InChI=1S/C34H43NO4/c1-33-21-19-30(36)35(3)28(33)16-14-25-26-15-17-29(34(26,2)20-18-27(25)33)38-22-31(37)39-32(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,25-29,32H,14-22H2,1-3H3/t25-,26-,27-,28+,29-,33+,34-/m0/s1.
What are the key properties of benzhydryl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]acetate?
benzhydryl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]acetate has a molecular weight of 529.72 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]oxy]acetate is sourced from PubChem (CID 86749640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).