(2S,3S,4S,5R,6S)-6-[4-(carbamoyloxymethyl)-2-[[3-[2-[(E)-[(5E,9E)-5,9-dimethyldodeca-5,9-dien-2-ylidene]amino]oxy-2-methylpropoxy]-3-methylbutyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C38H59N3O12 — CID 169229790

IUPAC(2S,3S,4S,5R,6S)-6-[4-(carbamoyloxymethyl)-2-[[3-[2-[(E)-[(5E,9E)-5,9-dimethyldodeca-5,9-dien-2-ylidene]amino]oxy-2-methylpropoxy]-3-methylbutyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC/C=C(\C)CC/C=C(\C)CC/C(C)=N/OC(C)(C)COC(C)(C)CCNC(=O)c1cc(COC(N)=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H59N3O12/c1-9-11-23(2)12-10-13-24(3)14-15-25(4)41-53-38(7,8)22-50-37(5,6)18-19-40-33(45)27-20-26(21-49-36(39)48)16-17-28(27)51-35-31(44)29(42)30(43)32(52-35)34(46)47/h11,13,16-17,20,29-32,35,42-44H,9-10,12,14-15,18-19,21-22H2,1-8H3,(H2,39,48)(H,40,45)(H,46,47)/b23-11+,24-13+,41-25+/t29-,30-,31+,32-,35+/m0/s1
InChIKeyVPDIDRHZSSTAJO-PCGVBHGJSA-N
MW749.90 g/mol
LogP4.50
Rot. Bonds21

About (2S,3S,4S,5R,6S)-6-[4-(carbamoyloxymethyl)-2-[[3-[2-[(E)-[(5E,9E)-5,9-dimethyldodeca-5,9-dien-2-ylidene]amino]oxy-2-methylpropoxy]-3-methylbutyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-(carbamoyloxymethyl)-2-[[3-[2-[(E)-[(5E,9E)-5,9-dimethyldodeca-5,9-dien-2-ylidene]amino]oxy-2-methylpropoxy]-3-methylbutyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 169229790) has the molecular formula C38H59N3O12 and a molecular weight of 749.90 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(carbamoyloxymethyl)-2-[[3-[2-[(E)-[(5E,9E)-5,9-dimethyldodeca-5,9-dien-2-ylidene]amino]oxy-2-methylpropoxy]-3-methylbutyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-(carbamoyloxymethyl)-2-[[3-[2-[(E)-[(5E,9E)-5,9-dimethyldodeca-5,9-dien-2-ylidene]amino]oxy-2-methylpropoxy]-3-methylbutyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID169229790
Molecular FormulaC38H59N3O12
Molecular Weight749.90 g/mol
Exact Mass749.41
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-(carbamoyloxymethyl)-2-[[3-[2-[(E)-[(5E,9E)-5,9-dimethyldodeca-5,9-dien-2-ylidene]amino]oxy-2-methylpropoxy]-3-methylbutyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC/C=C(\C)CC/C=C(\C)CC/C(C)=N/OC(C)(C)COC(C)(C)CCNC(=O)c1cc(COC(N)=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H59N3O12/c1-9-11-23(2)12-10-13-24(3)14-15-25(4)41-53-38(7,8)22-50-37(5,6)18-19-40-33(45)27-20-26(21-49-36(39)48)16-17-28(27)51-35-31(44)29(42)30(43)32(52-35)34(46)47/h11,13,16-17,20,29-32,35,42-44H,9-10,12,14-15,18-19,21-22H2,1-8H3,(H2,39,48)(H,40,45)(H,46,47)/b23-11+,24-13+,41-25+/t29-,30-,31+,32-,35+/m0/s1
InChIKeyVPDIDRHZSSTAJO-PCGVBHGJSA-N
XLogP4.50
TPSA228.69 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.90
LogP ≤ 54.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-6-[4-(carbamoyloxymethyl)-2-[[3-[2-[(E)-[(5E,9E)-5,9-dimethyldodeca-5,9-dien-2-ylidene]amino]oxy-2-methylpropoxy]-3-methylbutyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126761015
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2-aminooxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138650520
(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
CID 167163062
CID 156628702
CID 156628702
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157307076
CID 159596669
CID 159596669
(2S,3S,4S,5R,6S)-6-[2-acetyl-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 167248356
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[[(5S)-5-[[2-[2-[4-[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4-oxobutoxy]ethoxy]acetyl]amino]-9-[2-(2-aminooxyethoxy)ethoxy]-6-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;carbon dioxide
CID 160641282
(2S,3S,4S,5R,6S)-6-[2-(butanoylamino)-4-[1-(4-methylpenta-1,3-dien-2-ylamino)ethenoxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163935368
3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 170415577
(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylbutanoyloxymethyl)-2-(2,2-dimethylpropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126512015

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(carbamoyloxymethyl)-2-[[3-[2-[(E)-[(5E,9E)-5,9-dimethyldodeca-5,9-dien-2-ylidene]amino]oxy-2-methylpropoxy]-3-methylbutyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(carbamoyloxymethyl)-2-[[3-[2-[(E)-[(5E,9E)-5,9-dimethyldodeca-5,9-dien-2-ylidene]amino]oxy-2-methylpropoxy]-3-methylbutyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 169229790) is (2S,3S,4S,5R,6S)-6-[4-(carbamoyloxymethyl)-2-[[3-[2-[(E)-[(5E,9E)-5,9-dimethyldodeca-5,9-dien-2-ylidene]amino]oxy-2-methylpropoxy]-3-methylbutyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(carbamoyloxymethyl)-2-[[3-[2-[(E)-[(5E,9E)-5,9-dimethyldodeca-5,9-dien-2-ylidene]amino]oxy-2-methylpropoxy]-3-methylbutyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(carbamoyloxymethyl)-2-[[3-[2-[(E)-[(5E,9E)-5,9-dimethyldodeca-5,9-dien-2-ylidene]amino]oxy-2-methylpropoxy]-3-methylbutyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC/C=C(\C)CC/C=C(\C)CC/C(C)=N/OC(C)(C)COC(C)(C)CCNC(=O)c1cc(COC(N)=O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(carbamoyloxymethyl)-2-[[3-[2-[(E)-[(5E,9E)-5,9-dimethyldodeca-5,9-dien-2-ylidene]amino]oxy-2-methylpropoxy]-3-methylbutyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is VPDIDRHZSSTAJO-PCGVBHGJSA-N. The full InChI is InChI=1S/C38H59N3O12/c1-9-11-23(2)12-10-13-24(3)14-15-25(4)41-53-38(7,8)22-50-37(5,6)18-19-40-33(45)27-20-26(21-49-36(39)48)16-17-28(27)51-35-31(44)29(42)30(43)32(52-35)34(46)47/h11,13,16-17,20,29-32,35,42-44H,9-10,12,14-15,18-19,21-22H2,1-8H3,(H2,39,48)(H,40,45)(H,46,47)/b23-11+,24-13+,41-25+/t29-,30-,31+,32-,35+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(carbamoyloxymethyl)-2-[[3-[2-[(E)-[(5E,9E)-5,9-dimethyldodeca-5,9-dien-2-ylidene]amino]oxy-2-methylpropoxy]-3-methylbutyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[4-(carbamoyloxymethyl)-2-[[3-[2-[(E)-[(5E,9E)-5,9-dimethyldodeca-5,9-dien-2-ylidene]amino]oxy-2-methylpropoxy]-3-methylbutyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 749.90 g/mol, XLogP of 4.50, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-(carbamoyloxymethyl)-2-[[3-[2-[(E)-[(5E,9E)-5,9-dimethyldodeca-5,9-dien-2-ylidene]amino]oxy-2-methylpropoxy]-3-methylbutyl]carbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 169229790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).