(4aS,6R,12bS)-3,4a,6,12b-tetrahydroxy-3-methyl-2,4,5,6,6a,12a-hexahydrobenzo[a]anthracene-1,7,12-trione

C19H20O7 — CID 11462538

IUPAC(4aS,6R,12bS)-3,4a,6,12b-tetrahydroxy-3-methyl-2,4,5,6,6a,12a-hexahydrobenzo[a]anthracene-1,7,12-trione
SMILESCC1(O)CC(=O)[C@]2(O)C3C(=O)c4ccccc4C(=O)C3[C@H](O)C[C@]2(O)C1
InChIInChI=1S/C19H20O7/c1-17(24)7-12(21)19(26)14-13(11(20)6-18(19,25)8-17)15(22)9-4-2-3-5-10(9)16(14)23/h2-5,11,13-14,20,24-26H,6-8H2,1H3/t11-,13?,14?,17?,18+,19+/m1/s1
InChIKeyHIJKMBBGPWNPSG-UWGPAUOTSA-N
MW360.36 g/mol
LogP-0.36
Rot. Bonds

About (4aS,6R,12bS)-3,4a,6,12b-tetrahydroxy-3-methyl-2,4,5,6,6a,12a-hexahydrobenzo[a]anthracene-1,7,12-trione

(4aS,6R,12bS)-3,4a,6,12b-tetrahydroxy-3-methyl-2,4,5,6,6a,12a-hexahydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 11462538) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is (4aS,6R,12bS)-3,4a,6,12b-tetrahydroxy-3-methyl-2,4,5,6,6a,12a-hexahydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

Compound Name(4aS,6R,12bS)-3,4a,6,12b-tetrahydroxy-3-methyl-2,4,5,6,6a,12a-hexahydrobenzo[a]anthracene-1,7,12-trione
PubChem CID11462538
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name(4aS,6R,12bS)-3,4a,6,12b-tetrahydroxy-3-methyl-2,4,5,6,6a,12a-hexahydrobenzo[a]anthracene-1,7,12-trione
SMILESCC1(O)CC(=O)[C@]2(O)C3C(=O)c4ccccc4C(=O)C3[C@H](O)C[C@]2(O)C1
InChIInChI=1S/C19H20O7/c1-17(24)7-12(21)19(26)14-13(11(20)6-18(19,25)8-17)15(22)9-4-2-3-5-10(9)16(14)23/h2-5,11,13-14,20,24-26H,6-8H2,1H3/t11-,13?,14?,17?,18+,19+/m1/s1
InChIKeyHIJKMBBGPWNPSG-UWGPAUOTSA-N
XLogP-0.36
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,6R,12bS)-3,4a,6,12b-tetrahydroxy-3-methyl-2,4,5,6,6a,12a-hexahydrobenzo[a]anthracene-1,7,12-trione?
The IUPAC name of (4aS,6R,12bS)-3,4a,6,12b-tetrahydroxy-3-methyl-2,4,5,6,6a,12a-hexahydrobenzo[a]anthracene-1,7,12-trione (CID 11462538) is (4aS,6R,12bS)-3,4a,6,12b-tetrahydroxy-3-methyl-2,4,5,6,6a,12a-hexahydrobenzo[a]anthracene-1,7,12-trione.
What is the SMILES notation for (4aS,6R,12bS)-3,4a,6,12b-tetrahydroxy-3-methyl-2,4,5,6,6a,12a-hexahydrobenzo[a]anthracene-1,7,12-trione?
The canonical SMILES for (4aS,6R,12bS)-3,4a,6,12b-tetrahydroxy-3-methyl-2,4,5,6,6a,12a-hexahydrobenzo[a]anthracene-1,7,12-trione is CC1(O)CC(=O)[C@]2(O)C3C(=O)c4ccccc4C(=O)C3[C@H](O)C[C@]2(O)C1.
What is the InChIKey of (4aS,6R,12bS)-3,4a,6,12b-tetrahydroxy-3-methyl-2,4,5,6,6a,12a-hexahydrobenzo[a]anthracene-1,7,12-trione?
The InChIKey is HIJKMBBGPWNPSG-UWGPAUOTSA-N. The full InChI is InChI=1S/C19H20O7/c1-17(24)7-12(21)19(26)14-13(11(20)6-18(19,25)8-17)15(22)9-4-2-3-5-10(9)16(14)23/h2-5,11,13-14,20,24-26H,6-8H2,1H3/t11-,13?,14?,17?,18+,19+/m1/s1.
What are the key properties of (4aS,6R,12bS)-3,4a,6,12b-tetrahydroxy-3-methyl-2,4,5,6,6a,12a-hexahydrobenzo[a]anthracene-1,7,12-trione?
(4aS,6R,12bS)-3,4a,6,12b-tetrahydroxy-3-methyl-2,4,5,6,6a,12a-hexahydrobenzo[a]anthracene-1,7,12-trione has a molecular weight of 360.36 g/mol, XLogP of -0.36, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,12bS)-3,4a,6,12b-tetrahydroxy-3-methyl-2,4,5,6,6a,12a-hexahydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 11462538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).