(3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid

About (3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid

(3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid (PubChem CID 164625281) has the molecular formula C31H34O12 and a molecular weight of 598.60 g/mol. Its IUPAC name is (3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name	(3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
PubChem CID	164625281
Molecular Formula	C31H34O12
Molecular Weight	598.60 g/mol
Exact Mass	598.21
IUPAC Name	(3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
SMILES	C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)O[C@@H](c4ccc5c(c4O)C(=O)c4ccc(C[C@@](C)(O)CC(=O)O)c(O)c4C5=O)C[C@H]3O[C@H]2C[C@@H]1O
InChI	InChI=1S/C31H34O12/c1-12-18(32)8-21-30(41-12)43-29-13(2)40-19(9-20(29)42-21)15-6-7-17-24(26(15)36)28(38)16-5-4-14(25(35)23(16)27(17)37)10-31(3,39)11-22(33)34/h4-7,12-13,18-21,29-30,32,35-36,39H,8-11H2,1-3H3,(H,33,34)/t12-,13+,18-,19+,20+,21-,29+,30-,31+/m0/s1
InChIKey	HUYSFHCGVACKBI-HRLXIWCUSA-N
XLogP	2.14
TPSA	189.28 Å²
H-Bond Donors	5
H-Bond Acceptors	11
Rotatable Bonds	5
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?

The IUPAC name of (3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid (CID 164625281) is (3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid.

What is the SMILES notation for (3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?

The canonical SMILES for (3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid is C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)O[C@@H](c4ccc5c(c4O)C(=O)c4ccc(C[C@@](C)(O)CC(=O)O)c(O)c4C5=O)C[C@H]3O[C@H]2C[C@@H]1O.

What is the InChIKey of (3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?

The InChIKey is HUYSFHCGVACKBI-HRLXIWCUSA-N. The full InChI is InChI=1S/C31H34O12/c1-12-18(32)8-21-30(41-12)43-29-13(2)40-19(9-20(29)42-21)15-6-7-17-24(26(15)36)28(38)16-5-4-14(25(35)23(16)27(17)37)10-31(3,39)11-22(33)34/h4-7,12-13,18-21,29-30,32,35-36,39H,8-11H2,1-3H3,(H,33,34)/t12-,13+,18-,19+,20+,21-,29+,30-,31+/m0/s1.

What are the key properties of (3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?

(3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 598.60 g/mol, XLogP of 2.14, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 164625281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).