9-amino-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,11-dihydroxy-9-(1-hydroxyethyl)-1-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C27H32N2O8 — CID 57011012

IUPAC9-amino-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,11-dihydroxy-9-(1-hydroxyethyl)-1-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C([C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1)CC(N)(C(C)O)C3
InChIInChI=1S/C27H32N2O8/c1-10-22(31)15(28)7-17(37-10)13-8-27(29,11(2)30)9-14-18(13)25(34)20-21(24(14)33)26(35)19-12(23(20)32)5-4-6-16(19)36-3/h4-6,10-11,13,15,17,22,30-31,33-34H,7-9,28-29H2,1-3H3/t10-,11?,13?,15+,17-,22+,27?/m1/s1
InChIKeyXDYPERZCWQWJOX-VNWAHVRNSA-N
MW512.56 g/mol
LogP0.86
Rot. Bonds3

About 9-amino-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,11-dihydroxy-9-(1-hydroxyethyl)-1-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

9-amino-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,11-dihydroxy-9-(1-hydroxyethyl)-1-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 57011012) has the molecular formula C27H32N2O8 and a molecular weight of 512.56 g/mol. Its IUPAC name is 9-amino-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,11-dihydroxy-9-(1-hydroxyethyl)-1-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name9-amino-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,11-dihydroxy-9-(1-hydroxyethyl)-1-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID57011012
Molecular FormulaC27H32N2O8
Molecular Weight512.56 g/mol
Exact Mass512.22
IUPAC Name9-amino-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,11-dihydroxy-9-(1-hydroxyethyl)-1-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C([C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1)CC(N)(C(C)O)C3
InChIInChI=1S/C27H32N2O8/c1-10-22(31)15(28)7-17(37-10)13-8-27(29,11(2)30)9-14-18(13)25(34)20-21(24(14)33)26(35)19-12(23(20)32)5-4-6-16(19)36-3/h4-6,10-11,13,15,17,22,30-31,33-34H,7-9,28-29H2,1-3H3/t10-,11?,13?,15+,17-,22+,27?/m1/s1
InChIKeyXDYPERZCWQWJOX-VNWAHVRNSA-N
XLogP0.86
TPSA185.56 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 50.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-amino-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,11-dihydroxy-9-(1-hydroxyethyl)-1-methoxy-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-amino-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,11-dihydroxy-9-(1-hydroxyethyl)-1-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of 9-amino-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,11-dihydroxy-9-(1-hydroxyethyl)-1-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 57011012) is 9-amino-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,11-dihydroxy-9-(1-hydroxyethyl)-1-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for 9-amino-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,11-dihydroxy-9-(1-hydroxyethyl)-1-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for 9-amino-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,11-dihydroxy-9-(1-hydroxyethyl)-1-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C([C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1)CC(N)(C(C)O)C3.
What is the InChIKey of 9-amino-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,11-dihydroxy-9-(1-hydroxyethyl)-1-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is XDYPERZCWQWJOX-VNWAHVRNSA-N. The full InChI is InChI=1S/C27H32N2O8/c1-10-22(31)15(28)7-17(37-10)13-8-27(29,11(2)30)9-14-18(13)25(34)20-21(24(14)33)26(35)19-12(23(20)32)5-4-6-16(19)36-3/h4-6,10-11,13,15,17,22,30-31,33-34H,7-9,28-29H2,1-3H3/t10-,11?,13?,15+,17-,22+,27?/m1/s1.
What are the key properties of 9-amino-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,11-dihydroxy-9-(1-hydroxyethyl)-1-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
9-amino-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,11-dihydroxy-9-(1-hydroxyethyl)-1-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 512.56 g/mol, XLogP of 0.86, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,11-dihydroxy-9-(1-hydroxyethyl)-1-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 57011012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).