(2R)-2-[(2S,5R,6R)-6-carboxy-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5,6-dihydroxy-4-oxohexanoyl]oxybutanedioic acid

C30H35NO16 — CID 129210968

IUPAC(2R)-2-[(2S,5R,6R)-6-carboxy-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5,6-dihydroxy-4-oxohexanoyl]oxybutanedioic acid
SMILESCC[C@]12c3c4ccc(O)c3O[C@H]1C(OC(=O)C[C@H](CC(=O)[C@H](O)[C@@H](O)C(=O)O)C(=O)O[C@H](CC(=O)O)C(=O)O)=CC[C@@]2(O)[C@H](NC)C4
InChIInChI=1S/C30H35NO16/c1-3-29-21-12-4-5-14(32)24(21)47-25(29)16(6-7-30(29,44)18(9-12)31-2)45-20(36)10-13(8-15(33)22(37)23(38)27(41)42)28(43)46-17(26(39)40)11-19(34)35/h4-6,13,17-18,22-23,25,31-32,37-38,44H,3,7-11H2,1-2H3,(H,34,35)(H,39,40)(H,41,42)/t13-,17+,18+,22-,23+,25-,29-,30+/m0/s1
InChIKeyXHSSMSCSHCFLGF-VCUDDRTMSA-N
MW665.60 g/mol
LogP-1.25
Rot. Bonds15

About (2R)-2-[(2S,5R,6R)-6-carboxy-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5,6-dihydroxy-4-oxohexanoyl]oxybutanedioic acid

(2R)-2-[(2S,5R,6R)-6-carboxy-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5,6-dihydroxy-4-oxohexanoyl]oxybutanedioic acid (PubChem CID 129210968) has the molecular formula C30H35NO16 and a molecular weight of 665.60 g/mol. Its IUPAC name is (2R)-2-[(2S,5R,6R)-6-carboxy-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5,6-dihydroxy-4-oxohexanoyl]oxybutanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,5R,6R)-6-carboxy-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5,6-dihydroxy-4-oxohexanoyl]oxybutanedioic acid
PubChem CID129210968
Molecular FormulaC30H35NO16
Molecular Weight665.60 g/mol
Exact Mass665.20
IUPAC Name(2R)-2-[(2S,5R,6R)-6-carboxy-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5,6-dihydroxy-4-oxohexanoyl]oxybutanedioic acid
SMILESCC[C@]12c3c4ccc(O)c3O[C@H]1C(OC(=O)C[C@H](CC(=O)[C@H](O)[C@@H](O)C(=O)O)C(=O)O[C@H](CC(=O)O)C(=O)O)=CC[C@@]2(O)[C@H](NC)C4
InChIInChI=1S/C30H35NO16/c1-3-29-21-12-4-5-14(32)24(21)47-25(29)16(6-7-30(29,44)18(9-12)31-2)45-20(36)10-13(8-15(33)22(37)23(38)27(41)42)28(43)46-17(26(39)40)11-19(34)35/h4-6,13,17-18,22-23,25,31-32,37-38,44H,3,7-11H2,1-2H3,(H,34,35)(H,39,40)(H,41,42)/t13-,17+,18+,22-,23+,25-,29-,30+/m0/s1
InChIKeyXHSSMSCSHCFLGF-VCUDDRTMSA-N
XLogP-1.25
TPSA283.75 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.60
LogP ≤ 5-1.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (2R)-2-[(2S,5R,6R)-6-carboxy-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5,6-dihydroxy-4-oxohexanoyl]oxybutanedioic acid with MolForge

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Related Compounds

(2R)-2-[(2S,5S)-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5-hydroxy-4-oxohexanoyl]oxybutanedioic acid
CID 129211566
(2R)-2-[[(2S)-2-[(2R,3R)-4-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
CID 129211367
(2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-4-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
CID 129211640
(2R,3R)-2-acetyloxy-3-[(1S)-2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]carbonyl-5-oxohexanoic acid
CID 129210945
(2R)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid
CID 122681415
(2R)-2-[(2S)-2-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid
CID 129184884
(2R)-2-[(2S)-4-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid
CID 154586254
2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-hydroxypropanoyloxy)-4-oxobutanoyl]oxybutanedioic acid
CID 129161748
(2S)-2-[(2S)-2-[(2S)-4-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
CID 140789366
(2R)-2-[(2S)-2-[(2S,5S)-5-hydroxy-2-[2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxoethyl]-4-oxohexanoyl]oxypropanoyl]oxybutanedioic acid
CID 129184592
(2S)-2-[(2S)-2-[(2S,5S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-5-hydroxy-4-oxohexanoyl]oxypropanoyl]oxybutanedioic acid
CID 129183884
(2R)-2-[(2S,6S)-6-carboxy-6-hydroxy-2-[2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxoethyl]-4-oxohexanoyl]oxybutanedioic acid
CID 129184596

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,5R,6R)-6-carboxy-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5,6-dihydroxy-4-oxohexanoyl]oxybutanedioic acid?
The IUPAC name of (2R)-2-[(2S,5R,6R)-6-carboxy-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5,6-dihydroxy-4-oxohexanoyl]oxybutanedioic acid (CID 129210968) is (2R)-2-[(2S,5R,6R)-6-carboxy-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5,6-dihydroxy-4-oxohexanoyl]oxybutanedioic acid.
What is the SMILES notation for (2R)-2-[(2S,5R,6R)-6-carboxy-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5,6-dihydroxy-4-oxohexanoyl]oxybutanedioic acid?
The canonical SMILES for (2R)-2-[(2S,5R,6R)-6-carboxy-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5,6-dihydroxy-4-oxohexanoyl]oxybutanedioic acid is CC[C@]12c3c4ccc(O)c3O[C@H]1C(OC(=O)C[C@H](CC(=O)[C@H](O)[C@@H](O)C(=O)O)C(=O)O[C@H](CC(=O)O)C(=O)O)=CC[C@@]2(O)[C@H](NC)C4.
What is the InChIKey of (2R)-2-[(2S,5R,6R)-6-carboxy-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5,6-dihydroxy-4-oxohexanoyl]oxybutanedioic acid?
The InChIKey is XHSSMSCSHCFLGF-VCUDDRTMSA-N. The full InChI is InChI=1S/C30H35NO16/c1-3-29-21-12-4-5-14(32)24(21)47-25(29)16(6-7-30(29,44)18(9-12)31-2)45-20(36)10-13(8-15(33)22(37)23(38)27(41)42)28(43)46-17(26(39)40)11-19(34)35/h4-6,13,17-18,22-23,25,31-32,37-38,44H,3,7-11H2,1-2H3,(H,34,35)(H,39,40)(H,41,42)/t13-,17+,18+,22-,23+,25-,29-,30+/m0/s1.
What are the key properties of (2R)-2-[(2S,5R,6R)-6-carboxy-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5,6-dihydroxy-4-oxohexanoyl]oxybutanedioic acid?
(2R)-2-[(2S,5R,6R)-6-carboxy-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5,6-dihydroxy-4-oxohexanoyl]oxybutanedioic acid has a molecular weight of 665.60 g/mol, XLogP of -1.25, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,5R,6R)-6-carboxy-2-[2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxoethyl]-5,6-dihydroxy-4-oxohexanoyl]oxybutanedioic acid is sourced from PubChem (CID 129210968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).