8-[[(2S,3R,4R)-3,6-dihydroxy-2-methyloxan-4-yl]amino]-3-methylbenzo[a]anthracene-7,12-dione

C25H23NO5 — CID 130417646

IUPAC8-[[(2S,3R,4R)-3,6-dihydroxy-2-methyloxan-4-yl]amino]-3-methylbenzo[a]anthracene-7,12-dione
SMILESCc1ccc2c3c(ccc2c1)C(=O)c1c(N[C@@H]2CC(O)O[C@@H](C)[C@@H]2O)cccc1C3=O
InChIInChI=1S/C25H23NO5/c1-12-6-8-15-14(10-12)7-9-17-21(15)24(29)16-4-3-5-18(22(16)25(17)30)26-19-11-20(27)31-13(2)23(19)28/h3-10,13,19-20,23,26-28H,11H2,1-2H3/t13-,19+,20?,23-/m0/s1
InChIKeyCPYDAFSSSVVZAX-SYXNFKNLSA-N
MW417.46 g/mol
LogP3.19
Rot. Bonds2

About 8-[[(2S,3R,4R)-3,6-dihydroxy-2-methyloxan-4-yl]amino]-3-methylbenzo[a]anthracene-7,12-dione

8-[[(2S,3R,4R)-3,6-dihydroxy-2-methyloxan-4-yl]amino]-3-methylbenzo[a]anthracene-7,12-dione (PubChem CID 130417646) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is 8-[[(2S,3R,4R)-3,6-dihydroxy-2-methyloxan-4-yl]amino]-3-methylbenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name8-[[(2S,3R,4R)-3,6-dihydroxy-2-methyloxan-4-yl]amino]-3-methylbenzo[a]anthracene-7,12-dione
PubChem CID130417646
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name8-[[(2S,3R,4R)-3,6-dihydroxy-2-methyloxan-4-yl]amino]-3-methylbenzo[a]anthracene-7,12-dione
SMILESCc1ccc2c3c(ccc2c1)C(=O)c1c(N[C@@H]2CC(O)O[C@@H](C)[C@@H]2O)cccc1C3=O
InChIInChI=1S/C25H23NO5/c1-12-6-8-15-14(10-12)7-9-17-21(15)24(29)16-4-3-5-18(22(16)25(17)30)26-19-11-20(27)31-13(2)23(19)28/h3-10,13,19-20,23,26-28H,11H2,1-2H3/t13-,19+,20?,23-/m0/s1
InChIKeyCPYDAFSSSVVZAX-SYXNFKNLSA-N
XLogP3.19
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[(2S,3R,4R)-3,6-dihydroxy-2-methyloxan-4-yl]amino]-3-methylbenzo[a]anthracene-7,12-dione?
The IUPAC name of 8-[[(2S,3R,4R)-3,6-dihydroxy-2-methyloxan-4-yl]amino]-3-methylbenzo[a]anthracene-7,12-dione (CID 130417646) is 8-[[(2S,3R,4R)-3,6-dihydroxy-2-methyloxan-4-yl]amino]-3-methylbenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 8-[[(2S,3R,4R)-3,6-dihydroxy-2-methyloxan-4-yl]amino]-3-methylbenzo[a]anthracene-7,12-dione?
The canonical SMILES for 8-[[(2S,3R,4R)-3,6-dihydroxy-2-methyloxan-4-yl]amino]-3-methylbenzo[a]anthracene-7,12-dione is Cc1ccc2c3c(ccc2c1)C(=O)c1c(N[C@@H]2CC(O)O[C@@H](C)[C@@H]2O)cccc1C3=O.
What is the InChIKey of 8-[[(2S,3R,4R)-3,6-dihydroxy-2-methyloxan-4-yl]amino]-3-methylbenzo[a]anthracene-7,12-dione?
The InChIKey is CPYDAFSSSVVZAX-SYXNFKNLSA-N. The full InChI is InChI=1S/C25H23NO5/c1-12-6-8-15-14(10-12)7-9-17-21(15)24(29)16-4-3-5-18(22(16)25(17)30)26-19-11-20(27)31-13(2)23(19)28/h3-10,13,19-20,23,26-28H,11H2,1-2H3/t13-,19+,20?,23-/m0/s1.
What are the key properties of 8-[[(2S,3R,4R)-3,6-dihydroxy-2-methyloxan-4-yl]amino]-3-methylbenzo[a]anthracene-7,12-dione?
8-[[(2S,3R,4R)-3,6-dihydroxy-2-methyloxan-4-yl]amino]-3-methylbenzo[a]anthracene-7,12-dione has a molecular weight of 417.46 g/mol, XLogP of 3.19, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2S,3R,4R)-3,6-dihydroxy-2-methyloxan-4-yl]amino]-3-methylbenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 130417646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).