(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-14-yl)oxy]oxane-2-carboxylic acid

C22H17NO10 — CID 102468397

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-14-yl)oxy]oxane-2-carboxylic acid
SMILESO=C1Nc2cc3c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cccc3c3c4c(cc1c23)OCO4
InChIInChI=1S/C22H17NO10/c24-15-16(25)19(21(28)29)33-22(17(15)26)32-11-3-1-2-7-8(11)4-10-13-9(20(27)23-10)5-12-18(14(7)13)31-6-30-12/h1-5,15-17,19,22,24-26H,6H2,(H,23,27)(H,28,29)/t15-,16-,17+,19-,22+/m0/s1
InChIKeySJWVNUVDLOCWLN-ARSFUWKMSA-N
MW455.38 g/mol
LogP0.56
Rot. Bonds3

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-14-yl)oxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-14-yl)oxy]oxane-2-carboxylic acid (PubChem CID 102468397) has the molecular formula C22H17NO10 and a molecular weight of 455.38 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-14-yl)oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-14-yl)oxy]oxane-2-carboxylic acid
PubChem CID102468397
Molecular FormulaC22H17NO10
Molecular Weight455.38 g/mol
Exact Mass455.09
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-14-yl)oxy]oxane-2-carboxylic acid
SMILESO=C1Nc2cc3c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cccc3c3c4c(cc1c23)OCO4
InChIInChI=1S/C22H17NO10/c24-15-16(25)19(21(28)29)33-22(17(15)26)32-11-3-1-2-7-8(11)4-10-13-9(20(27)23-10)5-12-18(14(7)13)31-6-30-12/h1-5,15-17,19,22,24-26H,6H2,(H,23,27)(H,28,29)/t15-,16-,17+,19-,22+/m0/s1
InChIKeySJWVNUVDLOCWLN-ARSFUWKMSA-N
XLogP0.56
TPSA164.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-14-yl)oxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid
CID 162906655
14-hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one
CID 162842316
(2S,3S,4S,5R,6S)-6-(2,3-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163027890
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033
(2S,3S,4S,5R,6R)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18650744
(2S,3S,4S,5R,6S)-6-[2-(dichloroamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 87206984
(2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90998603
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
CID 14825643

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-14-yl)oxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-14-yl)oxy]oxane-2-carboxylic acid (CID 102468397) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-14-yl)oxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-14-yl)oxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-14-yl)oxy]oxane-2-carboxylic acid is O=C1Nc2cc3c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cccc3c3c4c(cc1c23)OCO4.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-14-yl)oxy]oxane-2-carboxylic acid?
The InChIKey is SJWVNUVDLOCWLN-ARSFUWKMSA-N. The full InChI is InChI=1S/C22H17NO10/c24-15-16(25)19(21(28)29)33-22(17(15)26)32-11-3-1-2-7-8(11)4-10-13-9(20(27)23-10)5-12-18(14(7)13)31-6-30-12/h1-5,15-17,19,22,24-26H,6H2,(H,23,27)(H,28,29)/t15-,16-,17+,19-,22+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-14-yl)oxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-14-yl)oxy]oxane-2-carboxylic acid has a molecular weight of 455.38 g/mol, XLogP of 0.56, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(9-oxo-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-14-yl)oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 102468397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).