8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione

C25H24N2O6 — CID 162888325

IUPAC8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione
SMILESCN[C@@H]1C[C@H](Oc2cc(C)cc3cnc4c(c23)C(=O)c2cccc(O)c2C4=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C25H24N2O6/c1-11-7-13-10-27-22-21(24(30)14-5-4-6-16(28)20(14)25(22)31)19(13)17(8-11)33-18-9-15(26-3)23(29)12(2)32-18/h4-8,10,12,15,18,23,26,28-29H,9H2,1-3H3/t12-,15-,18+,23+/m1/s1
InChIKeyUBHGSZOGZALUQM-UTDIERLQSA-N
MW448.48 g/mol
LogP2.49
Rot. Bonds3

About 8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione

8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione (PubChem CID 162888325) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione.

Molecular Properties

Compound Name8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione
PubChem CID162888325
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione
SMILESCN[C@@H]1C[C@H](Oc2cc(C)cc3cnc4c(c23)C(=O)c2cccc(O)c2C4=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C25H24N2O6/c1-11-7-13-10-27-22-21(24(30)14-5-4-6-16(28)20(14)25(22)31)19(13)17(8-11)33-18-9-15(26-3)23(29)12(2)32-18/h4-8,10,12,15,18,23,26,28-29H,9H2,1-3H3/t12-,15-,18+,23+/m1/s1
InChIKeyUBHGSZOGZALUQM-UTDIERLQSA-N
XLogP2.49
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione
CID 10738783
3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione
CID 156580931
(7S,9S)-4,6,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 140551586
8-[[(2S,3R,4R)-3,6-dihydroxy-2-methyloxan-4-yl]amino]-3-methylbenzo[a]anthracene-7,12-dione
CID 130417646
9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 14674830
(3S,6R)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-3-(hydroxymethyl)-9-methyl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
CID 162868596
(3S,6R)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-3-propan-2-yl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
CID 139584482
(3R,6S)-3-butyl-19-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
CID 162820907
3-[[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-1,8-dihydroxyanthracene-9,10-dione
CID 53339886
(3S,6R)-3-(2-aminoethyl)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
CID 71473251
1-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-methylurea
CID 14525922
9-hydroxy-4-methylbenzo[g]quinoline-5,10-dione
CID 14176769

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione?
The IUPAC name of 8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione (CID 162888325) is 8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione.
What is the SMILES notation for 8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione?
The canonical SMILES for 8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione is CN[C@@H]1C[C@H](Oc2cc(C)cc3cnc4c(c23)C(=O)c2cccc(O)c2C4=O)O[C@H](C)[C@@H]1O.
What is the InChIKey of 8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione?
The InChIKey is UBHGSZOGZALUQM-UTDIERLQSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-11-7-13-10-27-22-21(24(30)14-5-4-6-16(28)20(14)25(22)31)19(13)17(8-11)33-18-9-15(26-3)23(29)12(2)32-18/h4-8,10,12,15,18,23,26,28-29H,9H2,1-3H3/t12-,15-,18+,23+/m1/s1.
What are the key properties of 8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione?
8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione has a molecular weight of 448.48 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-1-[(2S,4R,5R,6R)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3-methylbenzo[b]phenanthridine-7,12-dione is sourced from PubChem (CID 162888325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).