(1R,4R,15R,26R,27S)-6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone

C29H20O10 — CID 162883010

IUPAC(1R,4R,15R,26R,27S)-6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone
SMILESCC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1C(=O)C[C@]24C(=O)c5cc(C)cc(O)c5C(O)=C2C(=O)[C@H]3[C@@H](O)[C@H]14
InChIInChI=1S/C29H20O10/c1-7-3-9-13(10(30)4-7)25(36)21-27(38)19-17-16(14-12(32)6-29(21,28(9)39)20(14)26(19)37)24(35)18-15(23(17)34)11(31)5-8(2)22(18)33/h3-5,14,19-20,26,30,34-37H,6H2,1-2H3/t14-,19+,20-,26+,29+/m0/s1
InChIKeyMCANIDYRTKAODJ-SFZXIUDESA-N
MW528.47 g/mol
LogP2.30
Rot. Bonds

About (1R,4R,15R,26R,27S)-6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone

(1R,4R,15R,26R,27S)-6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone (PubChem CID 162883010) has the molecular formula C29H20O10 and a molecular weight of 528.47 g/mol. Its IUPAC name is (1R,4R,15R,26R,27S)-6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone.

Molecular Properties

Compound Name(1R,4R,15R,26R,27S)-6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone
PubChem CID162883010
Molecular FormulaC29H20O10
Molecular Weight528.47 g/mol
Exact Mass528.11
IUPAC Name(1R,4R,15R,26R,27S)-6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone
SMILESCC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1C(=O)C[C@]24C(=O)c5cc(C)cc(O)c5C(O)=C2C(=O)[C@H]3[C@@H](O)[C@H]14
InChIInChI=1S/C29H20O10/c1-7-3-9-13(10(30)4-7)25(36)21-27(38)19-17-16(14-12(32)6-29(21,28(9)39)20(14)26(19)37)24(35)18-15(23(17)34)11(31)5-8(2)22(18)33/h3-5,14,19-20,26,30,34-37H,6H2,1-2H3/t14-,19+,20-,26+,29+/m0/s1
InChIKeyMCANIDYRTKAODJ-SFZXIUDESA-N
XLogP2.30
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.47
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (1R,4R,15R,26R,27S)-6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone with MolForge

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Related Compounds

6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone
CID 162883008
(1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone
CID 170990037
(1R,14S,15S)-8,10,14,18,25-pentahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4(9),5,7,10,17(26),18,21,24-octaene-3,12,20,23,27-pentone
CID 6326683
(1R,2S,13R,14S,15S,16R,17S,28S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
CID 11497570
(1R,2R,13R,14R,15S,16S,17R,28S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
CID 98149943
1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione
CID 25112177
2-amino-1,3,8-trihydroxy-6-methylanthracene-9,10-dione
CID 25235988
(2E)-8-hydroxy-2-(8-hydroxy-4-methoxy-6-methyl-1-oxonaphthalen-2-ylidene)-4-methoxy-6-methylnaphthalen-1-one
CID 15082476
1,3-dibromo-2,4,5-trihydroxy-7-methylanthracene-9,10-dione
CID 10251951
(4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione
CID 100994921
methyl (1R,7R,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate
CID 71720663
(5S,7R)-5,7,9,10-tetrahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
CID 10495914

Frequently Asked Questions

What is the IUPAC name of (1R,4R,15R,26R,27S)-6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone?
The IUPAC name of (1R,4R,15R,26R,27S)-6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone (CID 162883010) is (1R,4R,15R,26R,27S)-6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone.
What is the SMILES notation for (1R,4R,15R,26R,27S)-6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone?
The canonical SMILES for (1R,4R,15R,26R,27S)-6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone is CC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1C(=O)C[C@]24C(=O)c5cc(C)cc(O)c5C(O)=C2C(=O)[C@H]3[C@@H](O)[C@H]14.
What is the InChIKey of (1R,4R,15R,26R,27S)-6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone?
The InChIKey is MCANIDYRTKAODJ-SFZXIUDESA-N. The full InChI is InChI=1S/C29H20O10/c1-7-3-9-13(10(30)4-7)25(36)21-27(38)19-17-16(14-12(32)6-29(21,28(9)39)20(14)26(19)37)24(35)18-15(23(17)34)11(31)5-8(2)22(18)33/h3-5,14,19-20,26,30,34-37H,6H2,1-2H3/t14-,19+,20-,26+,29+/m0/s1.
What are the key properties of (1R,4R,15R,26R,27S)-6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone?
(1R,4R,15R,26R,27S)-6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone has a molecular weight of 528.47 g/mol, XLogP of 2.30, 0 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,15R,26R,27S)-6,13,18,20,27-pentahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),6,9,12,17,19(24),20,22-octaene-3,8,11,16,25-pentone is sourced from PubChem (CID 162883010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).