(10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one

C50H54O8 — CID 132989105

IUPAC(10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)c1c(O)cc(C)cc1[C@@H]2[C@H]1c2cc(C)cc(O)c2C(=O)c2c1cc(O)c(C/C=C(\C)CCC=C(C)C)c2O
InChIInChI=1S/C50H54O8/c1-25(2)11-9-13-27(5)15-17-31-37(51)23-35-41(33-19-29(7)21-39(53)43(33)49(57)45(35)47(31)55)42-34-20-30(8)22-40(54)44(34)50(58)46-36(42)24-38(52)32(48(46)56)18-16-28(6)14-10-12-26(3)4/h11-12,15-16,19-24,41-42,51-56H,9-10,13-14,17-18H2,1-8H3/b27-15+,28-16+/t41-,42-/m0/s1
InChIKeyUTUWDKGJRJNHEY-VJAJAGTQSA-N
MW782.97 g/mol
LogP11.06
Rot. Bonds11

About (10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one

(10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one (PubChem CID 132989105) has the molecular formula C50H54O8 and a molecular weight of 782.97 g/mol. Its IUPAC name is (10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one.

Molecular Properties

Compound Name(10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
PubChem CID132989105
Molecular FormulaC50H54O8
Molecular Weight782.97 g/mol
Exact Mass782.38
IUPAC Name(10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)c1c(O)cc(C)cc1[C@@H]2[C@H]1c2cc(C)cc(O)c2C(=O)c2c1cc(O)c(C/C=C(\C)CCC=C(C)C)c2O
InChIInChI=1S/C50H54O8/c1-25(2)11-9-13-27(5)15-17-31-37(51)23-35-41(33-19-29(7)21-39(53)43(33)49(57)45(35)47(31)55)42-34-20-30(8)22-40(54)44(34)50(58)46-36(42)24-38(52)32(48(46)56)18-16-28(6)14-10-12-26(3)4/h11-12,15-16,19-24,41-42,51-56H,9-10,13-14,17-18H2,1-8H3/b27-15+,28-16+/t41-,42-/m0/s1
InChIKeyUTUWDKGJRJNHEY-VJAJAGTQSA-N
XLogP11.06
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.97
LogP ≤ 511.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[2-(3,7-dimethylocta-2,6-dienoxy)-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-2-(3,7-dimethylocta-2,6-dienyl)-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 163008567
10-[4,5-dihydroxy-2-methyl-7-(3-methylbut-2-enoxy)-10-oxo-9H-anthracen-9-yl]-2-(3,7-dimethylocta-2,6-dienyl)-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 74323877
(10S)-10-[(9S)-4,5-dihydroxy-2-methyl-7-(3-methylbut-2-enoxy)-10-oxo-9H-anthracen-9-yl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 163025924
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5-trimethylbenzene
CID 102457415
2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 70801801
lithium 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-ethylbenzene-1,3-diol
CID 167459395
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid
CID 169440142
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)-2,3-dihydrochromen-4-one
CID 122527107
(2S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one
CID 46209559
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 54494857
7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one
CID 14186718
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,6,8-tetrahydroxy-7-(3-methylbut-2-enyl)xanthen-9-one
CID 11518330

Frequently Asked Questions

What is the IUPAC name of (10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one?
The IUPAC name of (10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one (CID 132989105) is (10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one.
What is the SMILES notation for (10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one?
The canonical SMILES for (10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one is CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)c1c(O)cc(C)cc1[C@@H]2[C@H]1c2cc(C)cc(O)c2C(=O)c2c1cc(O)c(C/C=C(\C)CCC=C(C)C)c2O.
What is the InChIKey of (10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one?
The InChIKey is UTUWDKGJRJNHEY-VJAJAGTQSA-N. The full InChI is InChI=1S/C50H54O8/c1-25(2)11-9-13-27(5)15-17-31-37(51)23-35-41(33-19-29(7)21-39(53)43(33)49(57)45(35)47(31)55)42-34-20-30(8)22-40(54)44(34)50(58)46-36(42)24-38(52)32(48(46)56)18-16-28(6)14-10-12-26(3)4/h11-12,15-16,19-24,41-42,51-56H,9-10,13-14,17-18H2,1-8H3/b27-15+,28-16+/t41-,42-/m0/s1.
What are the key properties of (10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one?
(10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one has a molecular weight of 782.97 g/mol, XLogP of 11.06, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one is sourced from PubChem (CID 132989105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).