[(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate

C39H59FN8O12 — CID 90386682

IUPAC[(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCOc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@H]5O[C@H](CN)[C@@H](O)C[C@H]5N)[C@@H](N)C[C@H]4N)[C@H](O)[C@@H](N)[C@@H]3O)cn(C3CC3)c12
InChIInChI=1S/C39H59FN8O12/c1-55-36-28-17(7-19(40)29(36)47-11-15-3-2-6-46-23(15)13-47)30(50)18(12-48(28)16-4-5-16)37(54)56-14-26-31(51)27(45)32(52)39(58-26)60-35-21(43)8-20(42)34(33(35)53)59-38-22(44)9-24(49)25(10-41)57-38/h7,12,15-16,20-27,31-35,38-39,46,49,51-53H,2-6,8-11,13-14,41-45H2,1H3/t15?,20-,21+,22+,23?,24-,25+,26+,27-,31+,32+,33-,34+,35-,38+,39+/m0/s1
InChIKeyIKYWISIWNQBTST-YFSBWOBKSA-N
MW850.94 g/mol
LogP-3.45
Rot. Bonds11

About [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate

[(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 90386682) has the molecular formula C39H59FN8O12 and a molecular weight of 850.94 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
PubChem CID90386682
Molecular FormulaC39H59FN8O12
Molecular Weight850.94 g/mol
Exact Mass850.42
IUPAC Name[(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCOc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@H]5O[C@H](CN)[C@@H](O)C[C@H]5N)[C@@H](N)C[C@H]4N)[C@H](O)[C@@H](N)[C@@H]3O)cn(C3CC3)c12
InChIInChI=1S/C39H59FN8O12/c1-55-36-28-17(7-19(40)29(36)47-11-15-3-2-6-46-23(15)13-47)30(50)18(12-48(28)16-4-5-16)37(54)56-14-26-31(51)27(45)32(52)39(58-26)60-35-21(43)8-20(42)34(33(35)53)59-38-22(44)9-24(49)25(10-41)57-38/h7,12,15-16,20-27,31-35,38-39,46,49,51-53H,2-6,8-11,13-14,41-45H2,1H3/t15?,20-,21+,22+,23?,24-,25+,26+,27-,31+,32+,33-,34+,35-,38+,39+/m0/s1
InChIKeyIKYWISIWNQBTST-YFSBWOBKSA-N
XLogP-3.45
TPSA320.74 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.94
LogP ≤ 5-3.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate (CID 90386682) is [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate is COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@H]5O[C@H](CN)[C@@H](O)C[C@H]5N)[C@@H](N)C[C@H]4N)[C@H](O)[C@@H](N)[C@@H]3O)cn(C3CC3)c12.
What is the InChIKey of [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The InChIKey is IKYWISIWNQBTST-YFSBWOBKSA-N. The full InChI is InChI=1S/C39H59FN8O12/c1-55-36-28-17(7-19(40)29(36)47-11-15-3-2-6-46-23(15)13-47)30(50)18(12-48(28)16-4-5-16)37(54)56-14-26-31(51)27(45)32(52)39(58-26)60-35-21(43)8-20(42)34(33(35)53)59-38-22(44)9-24(49)25(10-41)57-38/h7,12,15-16,20-27,31-35,38-39,46,49,51-53H,2-6,8-11,13-14,41-45H2,1H3/t15?,20-,21+,22+,23?,24-,25+,26+,27-,31+,32+,33-,34+,35-,38+,39+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
[(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 850.94 g/mol, XLogP of -3.45, 11 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 90386682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).