methyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate

C38H55NO12 — CID 167567085

IUPACmethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate
SMILESCCCN1CCC[C@@H]2Cc3c(ccc(O[C@@H]4O[C@H](C(=O)OC)[C@@H](C)[C@H](C)[C@H]4OC(C)=O)c3O[C@@H]3O[C@H](C(=O)OC)[C@@H](C)[C@H](C)[C@H]3OC(C)=O)C[C@H]21
InChIInChI=1S/C38H55NO12/c1-10-15-39-16-11-12-26-17-27-25(18-28(26)39)13-14-29(48-37-32(46-23(6)40)21(4)19(2)30(49-37)35(42)44-8)34(27)51-38-33(47-24(7)41)22(5)20(3)31(50-38)36(43)45-9/h13-14,19-22,26,28,30-33,37-38H,10-12,15-18H2,1-9H3/t19-,20-,21-,22-,26+,28+,30-,31-,32+,33+,37+,38-/m0/s1
InChIKeyFKPPUSOXLMRSPK-OIFXAMBXSA-N
MW717.85 g/mol
LogP4.24
Rot. Bonds10

About methyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate (PubChem CID 167567085) has the molecular formula C38H55NO12 and a molecular weight of 717.85 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate
PubChem CID167567085
Molecular FormulaC38H55NO12
Molecular Weight717.85 g/mol
Exact Mass717.37
IUPAC Namemethyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate
SMILESCCCN1CCC[C@@H]2Cc3c(ccc(O[C@@H]4O[C@H](C(=O)OC)[C@@H](C)[C@H](C)[C@H]4OC(C)=O)c3O[C@@H]3O[C@H](C(=O)OC)[C@@H](C)[C@H](C)[C@H]3OC(C)=O)C[C@H]21
InChIInChI=1S/C38H55NO12/c1-10-15-39-16-11-12-26-17-27-25(18-28(26)39)13-14-29(48-37-32(46-23(6)40)21(4)19(2)30(49-37)35(42)44-8)34(27)51-38-33(47-24(7)41)22(5)20(3)31(50-38)36(43)45-9/h13-14,19-22,26,28,30-33,37-38H,10-12,15-18H2,1-9H3/t19-,20-,21-,22-,26+,28+,30-,31-,32+,33+,37+,38-/m0/s1
InChIKeyFKPPUSOXLMRSPK-OIFXAMBXSA-N
XLogP4.24
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.85
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate (CID 167567085) is methyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate is CCCN1CCC[C@@H]2Cc3c(ccc(O[C@@H]4O[C@H](C(=O)OC)[C@@H](C)[C@H](C)[C@H]4OC(C)=O)c3O[C@@H]3O[C@H](C(=O)OC)[C@@H](C)[C@H](C)[C@H]3OC(C)=O)C[C@H]21.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate?
The InChIKey is FKPPUSOXLMRSPK-OIFXAMBXSA-N. The full InChI is InChI=1S/C38H55NO12/c1-10-15-39-16-11-12-26-17-27-25(18-28(26)39)13-14-29(48-37-32(46-23(6)40)21(4)19(2)30(49-37)35(42)44-8)34(27)51-38-33(47-24(7)41)22(5)20(3)31(50-38)36(43)45-9/h13-14,19-22,26,28,30-33,37-38H,10-12,15-18H2,1-9H3/t19-,20-,21-,22-,26+,28+,30-,31-,32+,33+,37+,38-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate has a molecular weight of 717.85 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-6-[[(4aR,10aR)-6-[(2S,3R,4S,5S,6S)-3-acetyloxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-5-acetyloxy-3,4-dimethyloxane-2-carboxylate is sourced from PubChem (CID 167567085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).