8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one

C31H38N2O12 — CID 10009187

IUPAC8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one
SMILESCC[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2
InChIInChI=1S/C31H38N2O12/c1-3-19(16-9-18-22-15(10-33(18)29(41)13(16)2)8-14-6-4-5-7-17(14)32-22)43-31-28(40)26(38)24(36)21(45-31)12-42-30-27(39)25(37)23(35)20(11-34)44-30/h4-9,19-21,23-28,30-31,34-40H,3,10-12H2,1-2H3/t19-,20+,21+,23+,24+,25-,26-,27+,28+,30+,31+/m0/s1
InChIKeyDPYVRPFAFKVKGH-ADYBISNASA-N
MW630.65 g/mol
LogP-1.17
Rot. Bonds8

About 8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one

8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one (PubChem CID 10009187) has the molecular formula C31H38N2O12 and a molecular weight of 630.65 g/mol. Its IUPAC name is 8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one.

Molecular Properties

Compound Name8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one
PubChem CID10009187
Molecular FormulaC31H38N2O12
Molecular Weight630.65 g/mol
Exact Mass630.24
IUPAC Name8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one
SMILESCC[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2
InChIInChI=1S/C31H38N2O12/c1-3-19(16-9-18-22-15(10-33(18)29(41)13(16)2)8-14-6-4-5-7-17(14)32-22)43-31-28(40)26(38)24(36)21(45-31)12-42-30-27(39)25(37)23(35)20(11-34)44-30/h4-9,19-21,23-28,30-31,34-40H,3,10-12H2,1-2H3/t19-,20+,21+,23+,24+,25-,26-,27+,28+,30+,31+/m0/s1
InChIKeyDPYVRPFAFKVKGH-ADYBISNASA-N
XLogP-1.17
TPSA213.42 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.65
LogP ≤ 5-1.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one with MolForge

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Related Compounds

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] N-[2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]carbamate
CID 118887862
[(1R)-1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl] (2R)-pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 21308396
1-(2-cyano-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl 2-aminoacetate
CID 54288547
[(1R)-1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl] (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67874038
[(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonylamino]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 162647244
CID 169426811
CID 169426811
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1R)-2,2-dimethyl-1-phenylpropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66960559
(19S)-19-ethyl-19-hydroxy-16-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 139893632
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(methylamino)pyrimidin-2-one;ethane;19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 145418840
(2R)-2-phenyl-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetic acid
CID 90664211
(18S,19S)-18-butan-2-yloxy-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 70693370
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2R)-2-methylbutanoate
CID 71197661

Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one?
The IUPAC name of 8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one (CID 10009187) is 8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one.
What is the SMILES notation for 8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one?
The canonical SMILES for 8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one is CC[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2.
What is the InChIKey of 8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one?
The InChIKey is DPYVRPFAFKVKGH-ADYBISNASA-N. The full InChI is InChI=1S/C31H38N2O12/c1-3-19(16-9-18-22-15(10-33(18)29(41)13(16)2)8-14-6-4-5-7-17(14)32-22)43-31-28(40)26(38)24(36)21(45-31)12-42-30-27(39)25(37)23(35)20(11-34)44-30/h4-9,19-21,23-28,30-31,34-40H,3,10-12H2,1-2H3/t19-,20+,21+,23+,24+,25-,26-,27+,28+,30+,31+/m0/s1.
What are the key properties of 8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one?
8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one has a molecular weight of 630.65 g/mol, XLogP of -1.17, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one is sourced from PubChem (CID 10009187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).