(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

C30H22O10 — CID 98149943

IUPAC(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
SMILESCc1cc(O)c2c(c1)C(=O)[C@]13C(=C2O)C(=O)[C@H]2[C@@H](O)[C@H]1[C@@H]1[C@@H](O)[C@@H]3C(=O)C3=C(O)c4c(O)cc(C)cc4C(=O)[C@]312
InChIInChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15-,16-,19-,20-,23-,24+,29+,30+/m1/s1
InChIKeyQFDPVUTXKUGISP-CXUMVZHESA-N
MW542.50 g/mol
LogP1.70
Rot. Bonds

About (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

(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 (PubChem CID 98149943) has the molecular formula C30H22O10 and a molecular weight of 542.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98149943
Molecular FormulaC30H22O10
Molecular Weight542.50 g/mol
Exact Mass542.12
IUPAC Name(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
SMILESCc1cc(O)c2c(c1)C(=O)[C@]13C(=C2O)C(=O)[C@H]2[C@@H](O)[C@H]1[C@@H]1[C@@H](O)[C@@H]3C(=O)C3=C(O)c4c(O)cc(C)cc4C(=O)[C@]312
InChIInChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15-,16-,19-,20-,23-,24+,29+,30+/m1/s1
InChIKeyQFDPVUTXKUGISP-CXUMVZHESA-N
XLogP1.70
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 51.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
7,10,14,23,25,28-hexahydroxy-5,21-dimethoxyoctacyclo[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 163145670
(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
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,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
5,8,10,14,20,23,28-heptahydroxy-6,21-dimethylheptacyclo[14.11.1.02,11.02,15.04,9.017,26.019,24]octacosa-4,6,8,10,17(26),19,21,23-octaene-3,12,18,25,27-pentone
CID 138398591
5,8,14,20,23,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23-hexaene-3,10,12,18,25,27-hexone
CID 57068871
(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
2-amino-1,3,8-trihydroxy-6-methylanthracene-9,10-dione
CID 25235988
1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione
CID 25112177

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C2O)C(=O)[C@H]2[C@@H](O)[C@H]1[C@@H]1[C@@H](O)[C@@H]3C(=O)C3=C(O)c4c(O)cc(C)cc4C(=O)[C@]312.
What is the InChIKey of (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?
The InChIKey is QFDPVUTXKUGISP-CXUMVZHESA-N. The full InChI is InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15-,16-,19-,20-,23-,24+,29+,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 542.50 g/mol, XLogP of 1.70, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98149943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).