(17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one

C31H32O11 — CID 171126244

IUPAC(17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one
SMILESC[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)O[C@@H](O)C[C@H]3O[C@H]2CC1=O.C[C@]1(O)CC(=O)c2ccc3c(c2O)C(=O)c2ccc(cc2C3=O)C1
InChIInChI=1S/C19H14O5.C12H18O6/c1-19(24)7-9-2-3-10-13(6-9)16(21)12-5-4-11(14(20)8-19)18(23)15(12)17(10)22;1-5-7(13)3-9-12(16-5)18-11-6(2)15-10(14)4-8(11)17-9/h2-6,23-24H,7-8H2,1H3;5-6,8-12,14H,3-4H2,1-2H3/t19-;5-,6+,8+,9-,10+,11+,12-/m10/s1
InChIKeyOVQXRPYXUYLEKE-CQHGIDHXSA-N
MW580.59 g/mol
LogP2.02
Rot. Bonds

About (17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one

(17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one (PubChem CID 171126244) has the molecular formula C31H32O11 and a molecular weight of 580.59 g/mol. Its IUPAC name is (17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one.

Molecular Properties

Compound Name(17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one
PubChem CID171126244
Molecular FormulaC31H32O11
Molecular Weight580.59 g/mol
Exact Mass580.19
IUPAC Name(17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one
SMILESC[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)O[C@@H](O)C[C@H]3O[C@H]2CC1=O.C[C@]1(O)CC(=O)c2ccc3c(c2O)C(=O)c2ccc(cc2C3=O)C1
InChIInChI=1S/C19H14O5.C12H18O6/c1-19(24)7-9-2-3-10-13(6-9)16(21)12-5-4-11(14(20)8-19)18(23)15(12)17(10)22;1-5-7(13)3-9-12(16-5)18-11-6(2)15-10(14)4-8(11)17-9/h2-6,23-24H,7-8H2,1H3;5-6,8-12,14H,3-4H2,1-2H3/t19-;5-,6+,8+,9-,10+,11+,12-/m10/s1
InChIKeyOVQXRPYXUYLEKE-CQHGIDHXSA-N
XLogP2.02
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one?
The IUPAC name of (17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one (CID 171126244) is (17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one.
What is the SMILES notation for (17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one?
The canonical SMILES for (17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one is C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)O[C@@H](O)C[C@H]3O[C@H]2CC1=O.C[C@]1(O)CC(=O)c2ccc3c(c2O)C(=O)c2ccc(cc2C3=O)C1.
What is the InChIKey of (17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one?
The InChIKey is OVQXRPYXUYLEKE-CQHGIDHXSA-N. The full InChI is InChI=1S/C19H14O5.C12H18O6/c1-19(24)7-9-2-3-10-13(6-9)16(21)12-5-4-11(14(20)8-19)18(23)15(12)17(10)22;1-5-7(13)3-9-12(16-5)18-11-6(2)15-10(14)4-8(11)17-9/h2-6,23-24H,7-8H2,1H3;5-6,8-12,14H,3-4H2,1-2H3/t19-;5-,6+,8+,9-,10+,11+,12-/m10/s1.
What are the key properties of (17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one?
(17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one has a molecular weight of 580.59 g/mol, XLogP of 2.02, 0 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-2,17-dihydroxy-17-methyltetracyclo[6.6.4.03,12.05,10]octadeca-1,3(12),5(10),6,8,13-hexaene-4,11,15-trione;(1R,3R,5S,8S,10R,12R,14R)-12-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-6-one is sourced from PubChem (CID 171126244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).