(1S,3S,5R,6S,12S,13S,16S,18S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione

C25H28O11 — CID 135017745

IUPAC(1S,3S,5R,6S,12S,13S,16S,18S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione
SMILESCC1CC2OC(=O)[C@@]34C5O[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)C(O)C6OC(=O)C5[C@H]3c3ccc(O)cc3)C1C24
InChIInChI=1S/C25H28O11/c1-8-6-11-16-13(8)22-35-20-14(15(25(16,20)24(31)33-11)9-2-4-10(27)5-3-9)21(30)34-19-18(29)17(28)12(7-26)32-23(19)36-22/h2-5,8,11-20,22-23,26-29H,6-7H2,1H3/t8?,11?,12-,13?,14?,15-,16?,17-,18?,19?,20?,22+,23+,25+/m1/s1
InChIKeyNJRMZLCAZRKLEM-WENNOBDWSA-N
MW504.49 g/mol
LogP-0.60
Rot. Bonds2

About (1S,3S,5R,6S,12S,13S,16S,18S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione

(1S,3S,5R,6S,12S,13S,16S,18S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione (PubChem CID 135017745) has the molecular formula C25H28O11 and a molecular weight of 504.49 g/mol. Its IUPAC name is (1S,3S,5R,6S,12S,13S,16S,18S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione.

Molecular Properties

Compound Name(1S,3S,5R,6S,12S,13S,16S,18S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione
PubChem CID135017745
Molecular FormulaC25H28O11
Molecular Weight504.49 g/mol
Exact Mass504.16
IUPAC Name(1S,3S,5R,6S,12S,13S,16S,18S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione
SMILESCC1CC2OC(=O)[C@@]34C5O[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)C(O)C6OC(=O)C5[C@H]3c3ccc(O)cc3)C1C24
InChIInChI=1S/C25H28O11/c1-8-6-11-16-13(8)22-35-20-14(15(25(16,20)24(31)33-11)9-2-4-10(27)5-3-9)21(30)34-19-18(29)17(28)12(7-26)32-23(19)36-22/h2-5,8,11-20,22-23,26-29H,6-7H2,1H3/t8?,11?,12-,13?,14?,15-,16?,17-,18?,19?,20?,22+,23+,25+/m1/s1
InChIKeyNJRMZLCAZRKLEM-WENNOBDWSA-N
XLogP-0.60
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (1S,3S,5R,6S,12S,13S,16S,18S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione with MolForge

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Related Compounds

(1S,3S,5R,6R,7S,8R,11R,12S,13S,16S,18S,19R,21R,22S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione
CID 15484633
(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylidene]-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one
CID 162948547
[7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 156602863
(1S,4R)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 129027244
(3S,5R,6S,7S,8R,10S,12S)-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-triene-6,7,16-triol
CID 11691140
(2R,3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 15929663
6-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 72757252
(3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 11030980
(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 11095756
3-(hydroxymethyl)-5-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 162921959
3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
CID 13477302
(3S,3aS,6S,6aS,9aR,9bS)-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
CID 10646086

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,6S,12S,13S,16S,18S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione?
The IUPAC name of (1S,3S,5R,6S,12S,13S,16S,18S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione (CID 135017745) is (1S,3S,5R,6S,12S,13S,16S,18S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione.
What is the SMILES notation for (1S,3S,5R,6S,12S,13S,16S,18S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione?
The canonical SMILES for (1S,3S,5R,6S,12S,13S,16S,18S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione is CC1CC2OC(=O)[C@@]34C5O[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)C(O)C6OC(=O)C5[C@H]3c3ccc(O)cc3)C1C24.
What is the InChIKey of (1S,3S,5R,6S,12S,13S,16S,18S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione?
The InChIKey is NJRMZLCAZRKLEM-WENNOBDWSA-N. The full InChI is InChI=1S/C25H28O11/c1-8-6-11-16-13(8)22-35-20-14(15(25(16,20)24(31)33-11)9-2-4-10(27)5-3-9)21(30)34-19-18(29)17(28)12(7-26)32-23(19)36-22/h2-5,8,11-20,22-23,26-29H,6-7H2,1H3/t8?,11?,12-,13?,14?,15-,16?,17-,18?,19?,20?,22+,23+,25+/m1/s1.
What are the key properties of (1S,3S,5R,6S,12S,13S,16S,18S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione?
(1S,3S,5R,6S,12S,13S,16S,18S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione has a molecular weight of 504.49 g/mol, XLogP of -0.60, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,6S,12S,13S,16S,18S)-6,7-dihydroxy-5-(hydroxymethyl)-12-(4-hydroxyphenyl)-18-methyl-2,4,9,15,20-pentaoxahexacyclo[9.8.2.113,16.03,8.013,21.019,22]docosane-10,14-dione is sourced from PubChem (CID 135017745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).