(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

C29H35NO13 — CID 129211566

IUPAC(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
SMILESCC[C@]12c3c4ccc(O)c3O[C@H]1C(OC(=O)C[C@H](CC(=O)[C@H](C)O)C(=O)O[C@H](CC(=O)O)C(=O)O)=CC[C@@]2(O)[C@H](NC)C4
InChIInChI=1S/C29H35NO13/c1-4-28-23-14-5-6-16(32)24(23)43-25(28)18(7-8-29(28,40)20(10-14)30-3)41-22(36)11-15(9-17(33)13(2)31)27(39)42-19(26(37)38)12-21(34)35/h5-7,13,15,19-20,25,30-32,40H,4,8-12H2,1-3H3,(H,34,35)(H,37,38)/t13-,15-,19+,20+,25-,28-,29+/m0/s1
InChIKeyGIWYZDAMTMEWCA-WYSHNDJJSA-N
MW605.59 g/mol
LogP0.32
Rot. Bonds13

About (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

(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 (PubChem CID 129211566) has the molecular formula C29H35NO13 and a molecular weight of 605.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129211566
Molecular FormulaC29H35NO13
Molecular Weight605.59 g/mol
Exact Mass605.21
IUPAC Name(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
SMILESCC[C@]12c3c4ccc(O)c3O[C@H]1C(OC(=O)C[C@H](CC(=O)[C@H](C)O)C(=O)O[C@H](CC(=O)O)C(=O)O)=CC[C@@]2(O)[C@H](NC)C4
InChIInChI=1S/C29H35NO13/c1-4-28-23-14-5-6-16(32)24(23)43-25(28)18(7-8-29(28,40)20(10-14)30-3)41-22(36)11-15(9-17(33)13(2)31)27(39)42-19(26(37)38)12-21(34)35/h5-7,13,15,19-20,25,30-32,40H,4,8-12H2,1-3H3,(H,34,35)(H,37,38)/t13-,15-,19+,20+,25-,28-,29+/m0/s1
InChIKeyGIWYZDAMTMEWCA-WYSHNDJJSA-N
XLogP0.32
TPSA226.22 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.59
LogP ≤ 50.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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)-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
(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,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-[[(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
(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
(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
(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-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
CID 140789265
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]12c3c4ccc(O)c3O[C@H]1C(OC(=O)C[C@H](CC(=O)[C@H](C)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,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?
The InChIKey is GIWYZDAMTMEWCA-WYSHNDJJSA-N. The full InChI is InChI=1S/C29H35NO13/c1-4-28-23-14-5-6-16(32)24(23)43-25(28)18(7-8-29(28,40)20(10-14)30-3)41-22(36)11-15(9-17(33)13(2)31)27(39)42-19(26(37)38)12-21(34)35/h5-7,13,15,19-20,25,30-32,40H,4,8-12H2,1-3H3,(H,34,35)(H,37,38)/t13-,15-,19+,20+,25-,28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 605.59 g/mol, XLogP of 0.32, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129211566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).