9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(pyridin-3-ylmethylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C33H36N2O11 — CID 3081881

IUPAC9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(pyridin-3-ylmethylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(O)CO)CC3OC1CC(NCc2cccnc2)C(O)C(C)O1
InChIInChI=1S/C33H36N2O11/c1-15-28(38)19(35-13-16-5-4-8-34-12-16)9-23(45-15)46-21-11-33(43,22(37)14-36)10-18-25(21)32(42)27-26(30(18)40)29(39)17-6-3-7-20(44-2)24(17)31(27)41/h3-8,12,15,19,21-23,28,35-38,40,42-43H,9-11,13-14H2,1-2H3
InChIKeyWALUPLQPGQZNOB-UHFFFAOYSA-N
MW636.65 g/mol
LogP1.02
Rot. Bonds8

About 9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(pyridin-3-ylmethylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(pyridin-3-ylmethylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 3081881) has the molecular formula C33H36N2O11 and a molecular weight of 636.65 g/mol. Its IUPAC name is 9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(pyridin-3-ylmethylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(pyridin-3-ylmethylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID3081881
Molecular FormulaC33H36N2O11
Molecular Weight636.65 g/mol
Exact Mass636.23
IUPAC Name9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(pyridin-3-ylmethylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(O)CO)CC3OC1CC(NCc2cccnc2)C(O)C(C)O1
InChIInChI=1S/C33H36N2O11/c1-15-28(38)19(35-13-16-5-4-8-34-12-16)9-23(45-15)46-21-11-33(43,22(37)14-36)10-18-25(21)32(42)27-26(30(18)40)29(39)17-6-3-7-20(44-2)24(17)31(27)41/h3-8,12,15,19,21-23,28,35-38,40,42-43H,9-11,13-14H2,1-2H3
InChIKeyWALUPLQPGQZNOB-UHFFFAOYSA-N
XLogP1.02
TPSA208.13 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 51.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(pyridin-3-ylmethylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of 9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(pyridin-3-ylmethylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 3081881) is 9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(pyridin-3-ylmethylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for 9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(pyridin-3-ylmethylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for 9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(pyridin-3-ylmethylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(O)CO)CC3OC1CC(NCc2cccnc2)C(O)C(C)O1.
What is the InChIKey of 9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(pyridin-3-ylmethylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is WALUPLQPGQZNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O11/c1-15-28(38)19(35-13-16-5-4-8-34-12-16)9-23(45-15)46-21-11-33(43,22(37)14-36)10-18-25(21)32(42)27-26(30(18)40)29(39)17-6-3-7-20(44-2)24(17)31(27)41/h3-8,12,15,19,21-23,28,35-38,40,42-43H,9-11,13-14H2,1-2H3.
What are the key properties of 9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(pyridin-3-ylmethylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(pyridin-3-ylmethylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 636.65 g/mol, XLogP of 1.02, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(pyridin-3-ylmethylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 3081881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).