(1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione

C21H15ClO8 — CID 132522276

IUPAC(1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
SMILESCO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@H](O)[C@H](Cl)C4=O
InChIInChI=1S/C21H15ClO8/c1-27-13-7-10(24)8-3-2-4-11-15(8)20(13)28-12-6-5-9(23)14-16(12)21(29-11,30-20)19(26)17(22)18(14)25/h2-6,13,17,19,23,26H,7H2,1H3/t13-,17-,19-,20-,21+/m1/s1
InChIKeyDKRBXJDIXLMOMC-WWURCJJOSA-N
MW430.80 g/mol
LogP1.97
Rot. Bonds1

About (1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione

(1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione (PubChem CID 132522276) has the molecular formula C21H15ClO8 and a molecular weight of 430.80 g/mol. Its IUPAC name is (1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione.

Molecular Properties

Compound Name(1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
PubChem CID132522276
Molecular FormulaC21H15ClO8
Molecular Weight430.80 g/mol
Exact Mass430.05
IUPAC Name(1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
SMILESCO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@H](O)[C@H](Cl)C4=O
InChIInChI=1S/C21H15ClO8/c1-27-13-7-10(24)8-3-2-4-11-15(8)20(13)28-12-6-5-9(23)14-16(12)21(29-11,30-20)19(26)17(22)18(14)25/h2-6,13,17,19,23,26H,7H2,1H3/t13-,17-,19-,20-,21+/m1/s1
InChIKeyDKRBXJDIXLMOMC-WWURCJJOSA-N
XLogP1.97
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione with MolForge

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Related Compounds

Preussomerin G
CID 10316560
Preussomerin
CID 44332169
Preussomerin E
CID 10384141
3'-O-demethylpreussomerin I
CID 10407389
Preussomerin H
CID 10428831
Preussomerin C
CID 14845980
Chloropreussomerin B
CID 132522277
Palmarumycin LP1
CID 86345802
(1R,10R,11S)-6,10-dihydroxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
CID 10021785
Preussomerin M
CID 10475830
(3S)-3,8-dihydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
CID 11256093
CID 24899655
CID 24899655

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione?
The IUPAC name of (1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione (CID 132522276) is (1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione.
What is the SMILES notation for (1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione?
The canonical SMILES for (1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione is CO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@H](O)[C@H](Cl)C4=O.
What is the InChIKey of (1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione?
The InChIKey is DKRBXJDIXLMOMC-WWURCJJOSA-N. The full InChI is InChI=1S/C21H15ClO8/c1-27-13-7-10(24)8-3-2-4-11-15(8)20(13)28-12-6-5-9(23)14-16(12)21(29-11,30-20)19(26)17(22)18(14)25/h2-6,13,17,19,23,26H,7H2,1H3/t13-,17-,19-,20-,21+/m1/s1.
What are the key properties of (1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione?
(1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione has a molecular weight of 430.80 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S,11S,20R)-9-chloro-6,10-dihydroxy-20-methoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione is sourced from PubChem (CID 132522276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).