(10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one

C33H26Cl2O9 — CID 164617622

IUPAC(10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one
SMILESCOc1cc(C)cc2c1C(=O)c1c(O)c(OC)c(O)c(Cl)c1[C@@H]2[C@H]1c2cc(C)cc(OC)c2C(=O)c2c(O)cc(O)c(Cl)c21
InChIInChI=1S/C33H26Cl2O9/c1-11-6-13-19(17(8-11)42-3)29(38)23-15(36)10-16(37)27(34)24(23)21(13)22-14-7-12(2)9-18(43-4)20(14)30(39)26-25(22)28(35)32(41)33(44-5)31(26)40/h6-10,21-22,36-37,40-41H,1-5H3/t21-,22+/m1/s1
InChIKeyBRVXCIMYRYFGSM-YADHBBJMSA-N
MW637.47 g/mol
LogP6.51
Rot. Bonds4

About (10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one

(10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one (PubChem CID 164617622) has the molecular formula C33H26Cl2O9 and a molecular weight of 637.47 g/mol. Its IUPAC name is (10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one.

Molecular Properties

Compound Name(10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one
PubChem CID164617622
Molecular FormulaC33H26Cl2O9
Molecular Weight637.47 g/mol
Exact Mass636.10
IUPAC Name(10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one
SMILESCOc1cc(C)cc2c1C(=O)c1c(O)c(OC)c(O)c(Cl)c1[C@@H]2[C@H]1c2cc(C)cc(OC)c2C(=O)c2c(O)cc(O)c(Cl)c21
InChIInChI=1S/C33H26Cl2O9/c1-11-6-13-19(17(8-11)42-3)29(38)23-15(36)10-16(37)27(34)24(23)21(13)22-14-7-12(2)9-18(43-4)20(14)30(39)26-25(22)28(35)32(41)33(44-5)31(26)40/h6-10,21-22,36-37,40-41H,1-5H3/t21-,22+/m1/s1
InChIKeyBRVXCIMYRYFGSM-YADHBBJMSA-N
XLogP6.51
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.47
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one?
The IUPAC name of (10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one (CID 164617622) is (10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one.
What is the SMILES notation for (10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one?
The canonical SMILES for (10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one is COc1cc(C)cc2c1C(=O)c1c(O)c(OC)c(O)c(Cl)c1[C@@H]2[C@H]1c2cc(C)cc(OC)c2C(=O)c2c(O)cc(O)c(Cl)c21.
What is the InChIKey of (10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one?
The InChIKey is BRVXCIMYRYFGSM-YADHBBJMSA-N. The full InChI is InChI=1S/C33H26Cl2O9/c1-11-6-13-19(17(8-11)42-3)29(38)23-15(36)10-16(37)27(34)24(23)21(13)22-14-7-12(2)9-18(43-4)20(14)30(39)26-25(22)28(35)32(41)33(44-5)31(26)40/h6-10,21-22,36-37,40-41H,1-5H3/t21-,22+/m1/s1.
What are the key properties of (10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one?
(10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one has a molecular weight of 637.47 g/mol, XLogP of 6.51, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-2,8-dimethoxy-6-methyl-10H-anthracen-9-one is sourced from PubChem (CID 164617622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).