(1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one

C21H20O8 — CID 98050492

IUPAC(1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one
SMILESCOc1c2c(c(O)c3c(=O)c4c(OC)c(O)ccc4oc13)[C@@H]1CCC[C@@](C)(O2)O1
InChIInChI=1S/C21H20O8/c1-21-8-4-5-11(28-21)13-16(24)14-15(23)12-10(7-6-9(22)17(12)25-2)27-18(14)20(26-3)19(13)29-21/h6-7,11,22,24H,4-5,8H2,1-3H3/t11-,21+/m0/s1
InChIKeyMTCOVRSZCNNQLP-WIUDPPPLSA-N
MW400.38 g/mol
LogP3.72
Rot. Bonds2

About (1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one

(1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one (PubChem CID 98050492) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is (1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one.

Molecular Properties

Compound Name(1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one
PubChem CID98050492
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name(1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one
SMILESCOc1c2c(c(O)c3c(=O)c4c(OC)c(O)ccc4oc13)[C@@H]1CCC[C@@](C)(O2)O1
InChIInChI=1S/C21H20O8/c1-21-8-4-5-11(28-21)13-16(24)14-15(23)12-10(7-6-9(22)17(12)25-2)27-18(14)20(26-3)19(13)29-21/h6-7,11,22,24H,4-5,8H2,1-3H3/t11-,21+/m0/s1
InChIKeyMTCOVRSZCNNQLP-WIUDPPPLSA-N
XLogP3.72
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one with MolForge

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Related Compounds

(1R,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one
CID 38359725
(1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one
CID 25058088
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
1,2-dihydroxy-5,6-dimethoxyxanthen-9-one
CID 10016947
1-hydroxy-3,4,8-trimethoxyxanthen-9-one
CID 162882586
1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one
CID 5487631
1,7-dihydroxy-2,3,4-trimethoxyxanthen-9-one;hydrate
CID 139074495
1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one
CID 86183532
(12S,13R)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione
CID 102470959
(12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione
CID 102470958
1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one
CID 11186597
3-hydroxy-1,2,4-trimethoxyxanthen-9-one
CID 5386265

Frequently Asked Questions

What is the IUPAC name of (1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one?
The IUPAC name of (1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one (CID 98050492) is (1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one.
What is the SMILES notation for (1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one?
The canonical SMILES for (1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one is COc1c2c(c(O)c3c(=O)c4c(OC)c(O)ccc4oc13)[C@@H]1CCC[C@@](C)(O2)O1.
What is the InChIKey of (1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one?
The InChIKey is MTCOVRSZCNNQLP-WIUDPPPLSA-N. The full InChI is InChI=1S/C21H20O8/c1-21-8-4-5-11(28-21)13-16(24)14-15(23)12-10(7-6-9(22)17(12)25-2)27-18(14)20(26-3)19(13)29-21/h6-7,11,22,24H,4-5,8H2,1-3H3/t11-,21+/m0/s1.
What are the key properties of (1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one?
(1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one has a molecular weight of 400.38 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one is sourced from PubChem (CID 98050492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).