(3S,4S,6S)-3-[(2R,4R,5S)-6-[2-[[2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethylcarbamoyl]-3,4-dihydroxy-5-propan-2-yloxan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxane-2-carboxylic acid

C30H50N2O12 — CID 126725802

IUPAC(3S,4S,6S)-3-[(2R,4R,5S)-6-[2-[[2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethylcarbamoyl]-3,4-dihydroxy-5-propan-2-yloxan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxane-2-carboxylic acid
SMILESCC(C)[C@@H]1OC(C(=O)O)[C@@H](O[C@@H]2OC(C(=O)NCCNC(=O)CO[C@H]3CC/C=C\CCC3)[C@@H](C(C)C)[C@@H](O)C2O)[C@@H](O)C1O
InChIInChI=1S/C30H50N2O12/c1-15(2)19-20(34)23(37)30(44-26-22(36)21(35)24(16(3)4)42-27(26)29(39)40)43-25(19)28(38)32-13-12-31-18(33)14-41-17-10-8-6-5-7-9-11-17/h5-6,15-17,19-27,30,34-37H,7-14H2,1-4H3,(H,31,33)(H,32,38)(H,39,40)/b6-5-/t17-,19-,20+,21?,22-,23?,24-,25?,26-,27?,30-/m0/s1
InChIKeyBPPQMNGAYAOLOC-CJQYOXGISA-N
MW630.73 g/mol
LogP-0.54
Rot. Bonds12

About (3S,4S,6S)-3-[(2R,4R,5S)-6-[2-[[2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethylcarbamoyl]-3,4-dihydroxy-5-propan-2-yloxan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxane-2-carboxylic acid

(3S,4S,6S)-3-[(2R,4R,5S)-6-[2-[[2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethylcarbamoyl]-3,4-dihydroxy-5-propan-2-yloxan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxane-2-carboxylic acid (PubChem CID 126725802) has the molecular formula C30H50N2O12 and a molecular weight of 630.73 g/mol. Its IUPAC name is (3S,4S,6S)-3-[(2R,4R,5S)-6-[2-[[2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethylcarbamoyl]-3,4-dihydroxy-5-propan-2-yloxan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,6S)-3-[(2R,4R,5S)-6-[2-[[2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethylcarbamoyl]-3,4-dihydroxy-5-propan-2-yloxan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxane-2-carboxylic acid
PubChem CID126725802
Molecular FormulaC30H50N2O12
Molecular Weight630.73 g/mol
Exact Mass630.34
IUPAC Name(3S,4S,6S)-3-[(2R,4R,5S)-6-[2-[[2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethylcarbamoyl]-3,4-dihydroxy-5-propan-2-yloxan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxane-2-carboxylic acid
SMILESCC(C)[C@@H]1OC(C(=O)O)[C@@H](O[C@@H]2OC(C(=O)NCCNC(=O)CO[C@H]3CC/C=C\CCC3)[C@@H](C(C)C)[C@@H](O)C2O)[C@@H](O)C1O
InChIInChI=1S/C30H50N2O12/c1-15(2)19-20(34)23(37)30(44-26-22(36)21(35)24(16(3)4)42-27(26)29(39)40)43-25(19)28(38)32-13-12-31-18(33)14-41-17-10-8-6-5-7-9-11-17/h5-6,15-17,19-27,30,34-37H,7-14H2,1-4H3,(H,31,33)(H,32,38)(H,39,40)/b6-5-/t17-,19-,20+,21?,22-,23?,24-,25?,26-,27?,30-/m0/s1
InChIKeyBPPQMNGAYAOLOC-CJQYOXGISA-N
XLogP-0.54
TPSA213.34 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 5-0.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,4S,6S)-3-[(2R,4R,5S)-6-[2-[[2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethylcarbamoyl]-3,4-dihydroxy-5-propan-2-yloxan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(2-aminoethyl)-2-cyclooct-4-en-1-yloxyacetamide
CID 123295112
(2S,3R,4R,5R)-3-[(2S,3R,4R,5R,6S)-6-carboxy-3,4-dihydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 101101355
(2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 135213289
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101261507
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71472109
3-[6-[3-[amino-[(Z)-2-amino-3-(oxetan-3-ylmethoxy)prop-1-enyl]amino]propylcarbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-N-[3-(2-methylprop-2-enoylamino)propyl]-6-propan-2-yloxane-2-carboxamide
CID 170704902
(2S,4S,5R,6S)-6-[(2S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58895644
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162642258
(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91851238
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5459352
(2S,3S,4R,5S)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylic acid;4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylic acid
CID 158242237
(2R,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91852879

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-3-[(2R,4R,5S)-6-[2-[[2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethylcarbamoyl]-3,4-dihydroxy-5-propan-2-yloxan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxane-2-carboxylic acid?
The IUPAC name of (3S,4S,6S)-3-[(2R,4R,5S)-6-[2-[[2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethylcarbamoyl]-3,4-dihydroxy-5-propan-2-yloxan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxane-2-carboxylic acid (CID 126725802) is (3S,4S,6S)-3-[(2R,4R,5S)-6-[2-[[2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethylcarbamoyl]-3,4-dihydroxy-5-propan-2-yloxan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,6S)-3-[(2R,4R,5S)-6-[2-[[2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethylcarbamoyl]-3,4-dihydroxy-5-propan-2-yloxan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,6S)-3-[(2R,4R,5S)-6-[2-[[2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethylcarbamoyl]-3,4-dihydroxy-5-propan-2-yloxan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxane-2-carboxylic acid is CC(C)[C@@H]1OC(C(=O)O)[C@@H](O[C@@H]2OC(C(=O)NCCNC(=O)CO[C@H]3CC/C=C\CCC3)[C@@H](C(C)C)[C@@H](O)C2O)[C@@H](O)C1O.
What is the InChIKey of (3S,4S,6S)-3-[(2R,4R,5S)-6-[2-[[2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethylcarbamoyl]-3,4-dihydroxy-5-propan-2-yloxan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxane-2-carboxylic acid?
The InChIKey is BPPQMNGAYAOLOC-CJQYOXGISA-N. The full InChI is InChI=1S/C30H50N2O12/c1-15(2)19-20(34)23(37)30(44-26-22(36)21(35)24(16(3)4)42-27(26)29(39)40)43-25(19)28(38)32-13-12-31-18(33)14-41-17-10-8-6-5-7-9-11-17/h5-6,15-17,19-27,30,34-37H,7-14H2,1-4H3,(H,31,33)(H,32,38)(H,39,40)/b6-5-/t17-,19-,20+,21?,22-,23?,24-,25?,26-,27?,30-/m0/s1.
What are the key properties of (3S,4S,6S)-3-[(2R,4R,5S)-6-[2-[[2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethylcarbamoyl]-3,4-dihydroxy-5-propan-2-yloxan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxane-2-carboxylic acid?
(3S,4S,6S)-3-[(2R,4R,5S)-6-[2-[[2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethylcarbamoyl]-3,4-dihydroxy-5-propan-2-yloxan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxane-2-carboxylic acid has a molecular weight of 630.73 g/mol, XLogP of -0.54, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-3-[(2R,4R,5S)-6-[2-[[2-[(1R,4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethylcarbamoyl]-3,4-dihydroxy-5-propan-2-yloxan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxane-2-carboxylic acid is sourced from PubChem (CID 126725802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).