CID 156628702

C45H63B2N3O23 — CID 156628702

IUPAC—
SMILES[B]C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)NCCOCCN(CCOCCNC(=O)c2cc(COC([B])=O)ccc2O[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)CCOCCOC(C)(C)C)c1
InChIInChI=1S/C45H63B2N3O23/c1-45(2,3)69-19-18-66-17-12-50(11-16-65-14-9-49-38(58)27-21-25(23-68-44(47)63)5-7-29(27)71-42-35(56)31(52)33(54)40(61)73-42)10-15-64-13-8-48-37(57)26-20-24(22-67-43(46)62)4-6-28(26)70-41-34(55)30(51)32(53)36(72-41)39(59)60/h4-7,20-21,30-36,40-42,51-56,61H,8-19,22-23H2,1-3H3,(H,48,57)(H,49,58)(H,59,60)/t30-,31-,32-,33-,34+,35+,36-,40-,41+,42+/m0/s1
InChIKeyYPEDHNRAKHFPAR-JAOHBONASA-N
MW1035.62 g/mol
LogP-2.97
Rot. Bonds29

About CID 156628702

CID 156628702 (PubChem CID 156628702) has the molecular formula C45H63B2N3O23 and a molecular weight of 1035.62 g/mol.

Molecular Properties

Compound NameCID 156628702
PubChem CID156628702
Molecular FormulaC45H63B2N3O23
Molecular Weight1035.62 g/mol
Exact Mass1035.40
IUPAC Name—
SMILES[B]C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)NCCOCCN(CCOCCNC(=O)c2cc(COC([B])=O)ccc2O[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)CCOCCOC(C)(C)C)c1
InChIInChI=1S/C45H63B2N3O23/c1-45(2,3)69-19-18-66-17-12-50(11-16-65-14-9-49-38(58)27-21-25(23-68-44(47)63)5-7-29(27)71-42-35(56)31(52)33(54)40(61)73-42)10-15-64-13-8-48-37(57)26-20-24(22-67-43(46)62)4-6-28(26)70-41-34(55)30(51)32(53)36(72-41)39(59)60/h4-7,20-21,30-36,40-42,51-56,61H,8-19,22-23H2,1-3H3,(H,48,57)(H,49,58)(H,59,60)/t30-,31-,32-,33-,34+,35+,36-,40-,41+,42+/m0/s1
InChIKeyYPEDHNRAKHFPAR-JAOHBONASA-N
XLogP-2.97
TPSA366.79 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.62
LogP ≤ 5-2.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2-aminooxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138650520
(2S,3S,4S,5R,6S)-6-[2-(2-aminooxyethylcarbamoyl)-4-(carbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126761015
CID 159596669
CID 159596669
(2S,3S,4S,5R)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 145317483
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybenzoic acid;tris(carbon dioxide);methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate
CID 161422015
(2S,4S,6S)-6-[2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid
CID 170095437
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[2-[2-[2-(propan-2-ylideneamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid
CID 129176377
(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
CID 167163062
(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
(2S,3S,4S,5R,6S)-6-[2-acetyl-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 167248356
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157307076
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105

Frequently Asked Questions

What is the IUPAC name of CID 156628702?
The IUPAC name of CID 156628702 (CID 156628702) is not available.
What is the SMILES notation for CID 156628702?
The canonical SMILES for CID 156628702 is [B]C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)NCCOCCN(CCOCCNC(=O)c2cc(COC([B])=O)ccc2O[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)CCOCCOC(C)(C)C)c1.
What is the InChIKey of CID 156628702?
The InChIKey is YPEDHNRAKHFPAR-JAOHBONASA-N. The full InChI is InChI=1S/C45H63B2N3O23/c1-45(2,3)69-19-18-66-17-12-50(11-16-65-14-9-49-38(58)27-21-25(23-68-44(47)63)5-7-29(27)71-42-35(56)31(52)33(54)40(61)73-42)10-15-64-13-8-48-37(57)26-20-24(22-67-43(46)62)4-6-28(26)70-41-34(55)30(51)32(53)36(72-41)39(59)60/h4-7,20-21,30-36,40-42,51-56,61H,8-19,22-23H2,1-3H3,(H,48,57)(H,49,58)(H,59,60)/t30-,31-,32-,33-,34+,35+,36-,40-,41+,42+/m0/s1.
What are the key properties of CID 156628702?
CID 156628702 has a molecular weight of 1035.62 g/mol, XLogP of -2.97, 29 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156628702 is sourced from PubChem (CID 156628702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).