(2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid

C24H25NO11 — CID 163063528

IUPAC(2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid
SMILESCOc1ccc2c(c1OC)O[C@@H]1c3ccc4c(c3OC[C@@H]21)NC[C@@]1(O4)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H25NO11/c1-31-13-6-3-9-11-7-33-18-10(17(11)34-19(9)20(13)32-2)4-5-12-14(18)25-8-24(35-12)22(28)16(27)15(26)21(36-24)23(29)30/h3-6,11,15-17,21-22,25-28H,7-8H2,1-2H3,(H,29,30)/t11-,15-,16-,17+,21-,22+,24+/m0/s1
InChIKeyLGKGXOJIHUHWBM-RNSJTLBSSA-N
MW503.46 g/mol
LogP0.38
Rot. Bonds3

About (2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid

(2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid (PubChem CID 163063528) has the molecular formula C24H25NO11 and a molecular weight of 503.46 g/mol. Its IUPAC name is (2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid.

Molecular Properties

Compound Name(2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid
PubChem CID163063528
Molecular FormulaC24H25NO11
Molecular Weight503.46 g/mol
Exact Mass503.14
IUPAC Name(2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid
SMILESCOc1ccc2c(c1OC)O[C@@H]1c3ccc4c(c3OC[C@@H]21)NC[C@@]1(O4)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H25NO11/c1-31-13-6-3-9-11-7-33-18-10(17(11)34-19(9)20(13)32-2)4-5-12-14(18)25-8-24(35-12)22(28)16(27)15(26)21(36-24)23(29)30/h3-6,11,15-17,21-22,25-28H,7-8H2,1-2H3,(H,29,30)/t11-,15-,16-,17+,21-,22+,24+/m0/s1
InChIKeyLGKGXOJIHUHWBM-RNSJTLBSSA-N
XLogP0.38
TPSA165.40 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid?
The IUPAC name of (2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid (CID 163063528) is (2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid.
What is the SMILES notation for (2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid?
The canonical SMILES for (2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid is COc1ccc2c(c1OC)O[C@@H]1c3ccc4c(c3OC[C@@H]21)NC[C@@]1(O4)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid?
The InChIKey is LGKGXOJIHUHWBM-RNSJTLBSSA-N. The full InChI is InChI=1S/C24H25NO11/c1-31-13-6-3-9-11-7-33-18-10(17(11)34-19(9)20(13)32-2)4-5-12-14(18)25-8-24(35-12)22(28)16(27)15(26)21(36-24)23(29)30/h3-6,11,15-17,21-22,25-28H,7-8H2,1-2H3,(H,29,30)/t11-,15-,16-,17+,21-,22+,24+/m0/s1.
What are the key properties of (2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid?
(2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid has a molecular weight of 503.46 g/mol, XLogP of 0.38, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-5,6-dimethoxyspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid is sourced from PubChem (CID 163063528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).