(1R,3S,4S,5S,6R,10R,11S,12R,13S,17R,18S,19R,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione

C30H34O15 — CID 162898779

IUPAC(1R,3S,4S,5S,6R,10R,11S,12R,13S,17R,18S,19R,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione
SMILESO=C1OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](COC(=O)[C@H]4[C@@H]1[C@H](c1ccc(O)cc1)[C@@H]4c1ccc(O)cc1)[C@@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@@H]2O
InChIInChI=1S/C30H34O15/c31-11-30-26(38)23(35)17(44-30)10-42-28(40)21-19(13-3-7-15(33)8-4-13)18(12-1-5-14(32)6-2-12)20(21)27(39)41-9-16-22(34)24(36)25(37)29(43-16)45-30/h1-8,16-26,29,31-38H,9-11H2/t16-,17-,18-,19+,20+,21-,22-,23-,24-,25-,26+,29-,30+/m1/s1
InChIKeyLXZBDLMRSNTLOR-DXCLUOJVSA-N
MW634.59 g/mol
LogP-2.06
Rot. Bonds3

About (1R,3S,4S,5S,6R,10R,11S,12R,13S,17R,18S,19R,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione

(1R,3S,4S,5S,6R,10R,11S,12R,13S,17R,18S,19R,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione (PubChem CID 162898779) has the molecular formula C30H34O15 and a molecular weight of 634.59 g/mol. Its IUPAC name is (1R,3S,4S,5S,6R,10R,11S,12R,13S,17R,18S,19R,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione.

Molecular Properties

Compound Name(1R,3S,4S,5S,6R,10R,11S,12R,13S,17R,18S,19R,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione
PubChem CID162898779
Molecular FormulaC30H34O15
Molecular Weight634.59 g/mol
Exact Mass634.19
IUPAC Name(1R,3S,4S,5S,6R,10R,11S,12R,13S,17R,18S,19R,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione
SMILESO=C1OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](COC(=O)[C@H]4[C@@H]1[C@H](c1ccc(O)cc1)[C@@H]4c1ccc(O)cc1)[C@@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@@H]2O
InChIInChI=1S/C30H34O15/c31-11-30-26(38)23(35)17(44-30)10-42-28(40)21-19(13-3-7-15(33)8-4-13)18(12-1-5-14(32)6-2-12)20(21)27(39)41-9-16-22(34)24(36)25(37)29(43-16)45-30/h1-8,16-26,29,31-38H,9-11H2/t16-,17-,18-,19+,20+,21-,22-,23-,24-,25-,26+,29-,30+/m1/s1
InChIKeyLXZBDLMRSNTLOR-DXCLUOJVSA-N
XLogP-2.06
TPSA242.13 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 5-2.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze (1R,3S,4S,5S,6R,10R,11S,12R,13S,17R,18S,19R,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5S,6R,10R,11S,12R,13S,17R,18S,19R,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione?
The IUPAC name of (1R,3S,4S,5S,6R,10R,11S,12R,13S,17R,18S,19R,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione (CID 162898779) is (1R,3S,4S,5S,6R,10R,11S,12R,13S,17R,18S,19R,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione.
What is the SMILES notation for (1R,3S,4S,5S,6R,10R,11S,12R,13S,17R,18S,19R,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione?
The canonical SMILES for (1R,3S,4S,5S,6R,10R,11S,12R,13S,17R,18S,19R,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione is O=C1OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](COC(=O)[C@H]4[C@@H]1[C@H](c1ccc(O)cc1)[C@@H]4c1ccc(O)cc1)[C@@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@@H]2O.
What is the InChIKey of (1R,3S,4S,5S,6R,10R,11S,12R,13S,17R,18S,19R,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione?
The InChIKey is LXZBDLMRSNTLOR-DXCLUOJVSA-N. The full InChI is InChI=1S/C30H34O15/c31-11-30-26(38)23(35)17(44-30)10-42-28(40)21-19(13-3-7-15(33)8-4-13)18(12-1-5-14(32)6-2-12)20(21)27(39)41-9-16-22(34)24(36)25(37)29(43-16)45-30/h1-8,16-26,29,31-38H,9-11H2/t16-,17-,18-,19+,20+,21-,22-,23-,24-,25-,26+,29-,30+/m1/s1.
What are the key properties of (1R,3S,4S,5S,6R,10R,11S,12R,13S,17R,18S,19R,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione?
(1R,3S,4S,5S,6R,10R,11S,12R,13S,17R,18S,19R,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione has a molecular weight of 634.59 g/mol, XLogP of -2.06, 3 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5S,6R,10R,11S,12R,13S,17R,18S,19R,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione is sourced from PubChem (CID 162898779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).