(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

C37H36O12 — CID 159712122

IUPAC(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
SMILESCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O.CC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2c1c(OC)c1c(OC)cccc1c2OC
InChIInChI=1S/C20H22O6.C17H14O6/c1-5-11-16-17(19-13(25-11)9-14(21)26-19)18(23-3)10-7-6-8-12(22-2)15(10)20(16)24-4;1-2-9-13-14(17-10(22-9)6-11(19)23-17)15(20)7-4-3-5-8(18)12(7)16(13)21/h6-8,11,13,19H,5,9H2,1-4H3;3-5,9-10,17-18H,2,6H2,1H3/t11-,13+,19-;9-,10+,17-/m00/s1
InChIKeyMYYWZLRUTSGNJC-VOYSQHSKSA-N
MW672.68 g/mol
LogP5.26
Rot. Bonds5

About (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

(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 (PubChem CID 159712122) has the molecular formula C37H36O12 and a molecular weight of 672.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159712122
Molecular FormulaC37H36O12
Molecular Weight672.68 g/mol
Exact Mass672.22
IUPAC Name(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
SMILESCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O.CC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2c1c(OC)c1c(OC)cccc1c2OC
InChIInChI=1S/C20H22O6.C17H14O6/c1-5-11-16-17(19-13(25-11)9-14(21)26-19)18(23-3)10-7-6-8-12(22-2)15(10)20(16)24-4;1-2-9-13-14(17-10(22-9)6-11(19)23-17)15(20)7-4-3-5-8(18)12(7)16(13)21/h6-8,11,13,19H,5,9H2,1-4H3;3-5,9-10,17-18H,2,6H2,1H3/t11-,13+,19-;9-,10+,17-/m00/s1
InChIKeyMYYWZLRUTSGNJC-VOYSQHSKSA-N
XLogP5.26
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.68
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(11R,15R)-2,4,9,17-tetramethoxy-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-13-one
CID 72724374
(11R,15R,17R)-2,4,5,9-tetramethoxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-13-one
CID 56590221
(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
(4R,5R)-4-hydroxy-5-(1,4,5-trimethoxynaphthalen-2-yl)oxolan-2-one
CID 11267116
(11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one
CID 42624509
(3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one
CID 71578620
(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
8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione
CID 11175958
methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate
CID 85040553
(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-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 100978986
(4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione
CID 101285694

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O.CC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2c1c(OC)c1c(OC)cccc1c2OC.
What is the InChIKey of (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?
The InChIKey is MYYWZLRUTSGNJC-VOYSQHSKSA-N. The full InChI is InChI=1S/C20H22O6.C17H14O6/c1-5-11-16-17(19-13(25-11)9-14(21)26-19)18(23-3)10-7-6-8-12(22-2)15(10)20(16)24-4;1-2-9-13-14(17-10(22-9)6-11(19)23-17)15(20)7-4-3-5-8(18)12(7)16(13)21/h6-8,11,13,19H,5,9H2,1-4H3;3-5,9-10,17-18H,2,6H2,1H3/t11-,13+,19-;9-,10+,17-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 672.68 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159712122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).