(3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid

C38H65N3O26 — CID 58066973

IUPAC(3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid
SMILESCCC(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@H](C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@@H](CC)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H65N3O26/c1-3-13(46)5-14(27(55)30(58)21(49)9-42)35(63)40-18(8-25(53)54)19(47)6-15(28(56)31(59)22(50)10-43)37(65)41-26(34(62)33(61)24(52)12-45)20(48)7-16(29(57)32(60)23(51)11-44)36(64)39-17(4-2)38(66)67/h14-18,21-24,26-34,42-45,49-52,55-62H,3-12H2,1-2H3,(H,39,64)(H,40,63)(H,41,65)(H,53,54)(H,66,67)/t14-,15-,16-,17-,18-,21+,22+,23+,24+,26+,27+,28+,29+,30+,31+,32+,33+,34+/m0/s1
InChIKeyFYVYMVBLZHAPND-ILCDXRAFSA-N
MW979.93 g/mol
LogP-11.15
Rot. Bonds35

About (3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid

(3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid (PubChem CID 58066973) has the molecular formula C38H65N3O26 and a molecular weight of 979.93 g/mol. Its IUPAC name is (3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid.

Molecular Properties

Compound Name(3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid
PubChem CID58066973
Molecular FormulaC38H65N3O26
Molecular Weight979.93 g/mol
Exact Mass979.39
IUPAC Name(3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid
SMILESCCC(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@H](C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@@H](CC)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H65N3O26/c1-3-13(46)5-14(27(55)30(58)21(49)9-42)35(63)40-18(8-25(53)54)19(47)6-15(28(56)31(59)22(50)10-43)37(65)41-26(34(62)33(61)24(52)12-45)20(48)7-16(29(57)32(60)23(51)11-44)36(64)39-17(4-2)38(66)67/h14-18,21-24,26-34,42-45,49-52,55-62H,3-12H2,1-2H3,(H,39,64)(H,40,63)(H,41,65)(H,53,54)(H,66,67)/t14-,15-,16-,17-,18-,21+,22+,23+,24+,26+,27+,28+,29+,30+,31+,32+,33+,34+/m0/s1
InChIKeyFYVYMVBLZHAPND-ILCDXRAFSA-N
XLogP-11.15
TPSA536.79 Ų
H-Bond Donors21
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.93
LogP ≤ 5-11.15
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1024

Analyze (3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid with MolForge

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Related Compounds

(2R,5S,6R,7S,8R)-5-[[(3S)-3-carboxy-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]propanoyl]amino]-2-ethyl-6,7,8,9-tetrahydroxy-4-oxononanoic acid
CID 58066991
(3S,6S,7R,8S,9R)-6-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid
CID 58066969
(2S)-3-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
CID 51056110
(2S)-3-methyl-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
CID 7909378
(4S,7S,11R)-4-[[(3R,4R,5S,6R)-3-[[(2R,6R,7R,8S,9R)-2-(2-carboxyethyl)-7,8,9,10-tetrahydroxy-4-oxo-6-(2-oxobutyl)decanoyl]amino]-4,5,6,7-tetrahydroxyheptanoyl]amino]-11-[[(3R,4R,5S,6R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4,5,6,7-tetrahydroxy-1-oxoheptan-3-yl]carbamoyl]-5,9-dioxo-7-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanedioic acid
CID 58066970
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943
4-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)pentanoic acid
CID 3893142
(2S)-4-methylsulfanyl-2-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoic acid
CID 99948526
4-methylsulfanyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)butanoic acid
CID 4231992
N-(1,2,3,4,7,8,9-heptahydroxy-6-oxononan-5-yl)propanamide
CID 90896461
(2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid
CID 103513419
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 10235313

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid?
The IUPAC name of (3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid (CID 58066973) is (3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid.
What is the SMILES notation for (3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid?
The canonical SMILES for (3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid is CCC(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@H](C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@@H](CC)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid?
The InChIKey is FYVYMVBLZHAPND-ILCDXRAFSA-N. The full InChI is InChI=1S/C38H65N3O26/c1-3-13(46)5-14(27(55)30(58)21(49)9-42)35(63)40-18(8-25(53)54)19(47)6-15(28(56)31(59)22(50)10-43)37(65)41-26(34(62)33(61)24(52)12-45)20(48)7-16(29(57)32(60)23(51)11-44)36(64)39-17(4-2)38(66)67/h14-18,21-24,26-34,42-45,49-52,55-62H,3-12H2,1-2H3,(H,39,64)(H,40,63)(H,41,65)(H,53,54)(H,66,67)/t14-,15-,16-,17-,18-,21+,22+,23+,24+,26+,27+,28+,29+,30+,31+,32+,33+,34+/m0/s1.
What are the key properties of (3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid?
(3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid has a molecular weight of 979.93 g/mol, XLogP of -11.15, 35 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,8S,9R)-6-[[(2R,3S,4R,5S,8S,9R,10S,11R)-8-[[(1S)-1-carboxypropyl]carbamoyl]-1,2,3,4,9,10,11,12-octahydroxy-6-oxododecan-5-yl]carbamoyl]-7,8,9,10-tetrahydroxy-4-oxo-3-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutyl)hexanoyl]amino]decanoic acid is sourced from PubChem (CID 58066973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).