[(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate

C58H78N2O10 — CID 159169228

IUPAC[(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C)(C(=O)O[C@@H]1C[C@H]2c3cc(CO)c(CO)cc3CCN2C[C@H]1CC(C)C)c1ccccc1.CO[C@@](C)(C(=O)O[C@H]1C[C@@H]2c3cc(CO)c(CO)cc3CCN2C[C@@H]1CC(C)C)c1ccccc1
InChIInChI=1S/2C29H39NO5/c2*1-19(2)12-21-16-30-11-10-20-13-22(17-31)23(18-32)14-25(20)26(30)15-27(21)35-28(33)29(3,34-4)24-8-6-5-7-9-24/h2*5-9,13-14,19,21,26-27,31-32H,10-12,15-18H2,1-4H3/t21-,26+,27-,29+;21-,26+,27-,29-/m01/s1
InChIKeyKLLWMYSKRWVRGV-GBMGVVPXSA-N
MW963.27 g/mol
LogP8.22
Rot. Bonds16

About [(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate

[(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate (PubChem CID 159169228) has the molecular formula C58H78N2O10 and a molecular weight of 963.27 g/mol. Its IUPAC name is [(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate
PubChem CID159169228
Molecular FormulaC58H78N2O10
Molecular Weight963.27 g/mol
Exact Mass962.57
IUPAC Name[(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C)(C(=O)O[C@@H]1C[C@H]2c3cc(CO)c(CO)cc3CCN2C[C@H]1CC(C)C)c1ccccc1.CO[C@@](C)(C(=O)O[C@H]1C[C@@H]2c3cc(CO)c(CO)cc3CCN2C[C@@H]1CC(C)C)c1ccccc1
InChIInChI=1S/2C29H39NO5/c2*1-19(2)12-21-16-30-11-10-20-13-22(17-31)23(18-32)14-25(20)26(30)15-27(21)35-28(33)29(3,34-4)24-8-6-5-7-9-24/h2*5-9,13-14,19,21,26-27,31-32H,10-12,15-18H2,1-4H3/t21-,26+,27-,29+;21-,26+,27-,29-/m01/s1
InChIKeyKLLWMYSKRWVRGV-GBMGVVPXSA-N
XLogP8.22
TPSA158.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.27
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 70235108
[(2R,3R)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 156654931
[(2S,3R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 158654337
[(2S,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 70898250
[(2R,3R)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
CID 147623713
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;oxalic acid
CID 164888931
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;hydrobromide
CID 153404761
(2S,3R,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;methane
CID 158924139
(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2-carboxylic acid
CID 118302028
[(11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155253340
(2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 138552797
bis([9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate);[10-methoxy-3-(2-methylpropyl)-9-(trideuteriomethoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-2,3,4,4,4-pentadeuterio-3-(trideuteriomethyl)butanoate
CID 163780016

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate (CID 159169228) is [(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate is CO[C@@](C)(C(=O)O[C@@H]1C[C@H]2c3cc(CO)c(CO)cc3CCN2C[C@H]1CC(C)C)c1ccccc1.CO[C@@](C)(C(=O)O[C@H]1C[C@@H]2c3cc(CO)c(CO)cc3CCN2C[C@@H]1CC(C)C)c1ccccc1.
What is the InChIKey of [(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate?
The InChIKey is KLLWMYSKRWVRGV-GBMGVVPXSA-N. The full InChI is InChI=1S/2C29H39NO5/c2*1-19(2)12-21-16-30-11-10-20-13-22(17-31)23(18-32)14-25(20)26(30)15-27(21)35-28(33)29(3,34-4)24-8-6-5-7-9-24/h2*5-9,13-14,19,21,26-27,31-32H,10-12,15-18H2,1-4H3/t21-,26+,27-,29+;21-,26+,27-,29-/m01/s1.
What are the key properties of [(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate?
[(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate has a molecular weight of 963.27 g/mol, XLogP of 8.22, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,11bR)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate;[(2R,3R,11bS)-9,10-bis(hydroxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2R)-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 159169228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).