(3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione

C20H18O9 — CID 10501267

IUPAC(3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione
SMILESC[C@H]1C[C@H](O)[C@H](O)[C@]2(O1)O[C@@H]1CC(=O)O[C@@H]1C1=C2C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C20H18O9/c1-7-5-10(22)19(26)20(28-7)15-14(18-11(29-20)6-12(23)27-18)16(24)8-3-2-4-9(21)13(8)17(15)25/h2-4,7,10-11,18-19,21-22,26H,5-6H2,1H3/t7-,10-,11+,18-,19-,20+/m0/s1
InChIKeyGCPUYRAAAXESMB-DXCWEVERSA-N
MW402.36 g/mol
LogP0.01
Rot. Bonds

About (3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione

(3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione (PubChem CID 10501267) has the molecular formula C20H18O9 and a molecular weight of 402.36 g/mol. Its IUPAC name is (3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione.

Molecular Properties

Compound Name(3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione
PubChem CID10501267
Molecular FormulaC20H18O9
Molecular Weight402.36 g/mol
Exact Mass402.10
IUPAC Name(3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione
SMILESC[C@H]1C[C@H](O)[C@H](O)[C@]2(O1)O[C@@H]1CC(=O)O[C@@H]1C1=C2C(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C20H18O9/c1-7-5-10(22)19(26)20(28-7)15-14(18-11(29-20)6-12(23)27-18)16(24)8-3-2-4-9(21)13(8)17(15)25/h2-4,7,10-11,18-19,21-22,26H,5-6H2,1H3/t7-,10-,11+,18-,19-,20+/m0/s1
InChIKeyGCPUYRAAAXESMB-DXCWEVERSA-N
XLogP0.01
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione with MolForge

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Related Compounds

[(3'S,4'S,6'S,11S,15S)-3',4-dihydroxy-6'-methyl-2,9,13-trioxospiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-4'-yl] acetate
CID 163021738
(3'S,6'R,11R,15S,17R)-3',4-dihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,4',9,13-tetrone
CID 163016814
methyl 2-[(1S,3S,3'R,4S,6'R)-3',4,9-trihydroxy-6'-methyl-4',5,10-trioxospiro[3,4-dihydrobenzo[g]isochromene-1,2'-oxane]-3-yl]acetate
CID 24770477
(6'S,11S,15S,17R)-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione
CID 14588236
(11R,15R,17R)-4-hydroxy-5-[(11R,15R,17R)-4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraen-5-yl]-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
CID 154706999
(12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione
CID 95931194
1,2,3,4,5-pentahydroxy-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 141286247
(17R)-5-[(4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
CID 163006859
(11S,15S,17S)-6-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
CID 102159759
(11R,15R,17S)-17-ethyl-4-hydroxy-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione;(11R,15R,17S)-17-ethyl-2,4,9-trimethoxy-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-13-one
CID 159712122
3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide
CID 78178149
4-hydroxy-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3(8),4,6,13-pentaene-2,9-dione
CID 11550599

Frequently Asked Questions

What is the IUPAC name of (3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione?
The IUPAC name of (3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione (CID 10501267) is (3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione.
What is the SMILES notation for (3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione?
The canonical SMILES for (3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione is C[C@H]1C[C@H](O)[C@H](O)[C@]2(O1)O[C@@H]1CC(=O)O[C@@H]1C1=C2C(=O)c2c(O)cccc2C1=O.
What is the InChIKey of (3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione?
The InChIKey is GCPUYRAAAXESMB-DXCWEVERSA-N. The full InChI is InChI=1S/C20H18O9/c1-7-5-10(22)19(26)20(28-7)15-14(18-11(29-20)6-12(23)27-18)16(24)8-3-2-4-9(21)13(8)17(15)25/h2-4,7,10-11,18-19,21-22,26H,5-6H2,1H3/t7-,10-,11+,18-,19-,20+/m0/s1.
What are the key properties of (3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione?
(3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione has a molecular weight of 402.36 g/mol, XLogP of 0.01, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione is sourced from PubChem (CID 10501267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).