(1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione

C20H14O7 — CID 162914115

IUPAC(1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione
SMILESC[C@]12CC=C[C@@H](O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2
InChIInChI=1S/C20H14O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h2-3,5-7,12,21-22,25H,4H2,1H3/t12-,20+/m1/s1
InChIKeyGFIUBMYJWCFTLP-ODXCJYRJSA-N
MW366.33 g/mol
LogP2.70
Rot. Bonds

About (1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione

(1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione (PubChem CID 162914115) has the molecular formula C20H14O7 and a molecular weight of 366.33 g/mol. Its IUPAC name is (1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione.

Molecular Properties

Compound Name(1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione
PubChem CID162914115
Molecular FormulaC20H14O7
Molecular Weight366.33 g/mol
Exact Mass366.07
IUPAC Name(1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione
SMILESC[C@]12CC=C[C@@H](O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2
InChIInChI=1S/C20H14O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h2-3,5-7,12,21-22,25H,4H2,1H3/t12-,20+/m1/s1
InChIKeyGFIUBMYJWCFTLP-ODXCJYRJSA-N
XLogP2.70
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,5,7,9-pentahydroxy-2-methyl-3,4-dihydronaphtho[2,3-g]chromene-6,11-dione
CID 10642118
3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 163003889
3,7,8,9-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione
CID 163087354
(1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 162964621
(1R,17R,20R)-20-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 163064388
(17S)-3-hydroxy-7,9-dimethoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 165359352
(1S,17R,20R)-9-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,7,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 102489275
[2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate
CID 162849059
7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2,4,6,9-tetrahydroxy-8-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 21155562
2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione
CID 23451511
3-[(1S,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione
CID 38357215
3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione
CID 38357224

Frequently Asked Questions

What is the IUPAC name of (1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione?
The IUPAC name of (1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione (CID 162914115) is (1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione.
What is the SMILES notation for (1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione?
The canonical SMILES for (1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione is C[C@]12CC=C[C@@H](O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2.
What is the InChIKey of (1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione?
The InChIKey is GFIUBMYJWCFTLP-ODXCJYRJSA-N. The full InChI is InChI=1S/C20H14O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h2-3,5-7,12,21-22,25H,4H2,1H3/t12-,20+/m1/s1.
What are the key properties of (1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione?
(1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione has a molecular weight of 366.33 g/mol, XLogP of 2.70, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione is sourced from PubChem (CID 162914115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).