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

C27H31NO7 — CID 56998337

IUPAC7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(1-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESCC(O)C1Cc2c(O)c3c(c(O)c2C(C[C@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C27H31NO7/c1-11(29)13-7-14(8-15-10-19(28)23(30)12(2)35-15)20-18(9-13)26(33)21-22(27(20)34)25(32)17-6-4-3-5-16(17)24(21)31/h3-6,11-15,19,23,29-30,33-34H,7-10,28H2,1-2H3/t11?,12-,13?,14?,15+,19+,23+/m1/s1
InChIKeyNZTZLOCEBFRLIM-VNRHSJJLSA-N
MW481.55 g/mol
LogP2.16
Rot. Bonds3

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

7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(1-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione (PubChem CID 56998337) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(1-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione.

Molecular Properties

Compound Name7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(1-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
PubChem CID56998337
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Name7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(1-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESCC(O)C1Cc2c(O)c3c(c(O)c2C(C[C@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C27H31NO7/c1-11(29)13-7-14(8-15-10-19(28)23(30)12(2)35-15)20-18(9-13)26(33)21-22(27(20)34)25(32)17-6-4-3-5-16(17)24(21)31/h3-6,11-15,19,23,29-30,33-34H,7-10,28H2,1-2H3/t11?,12-,13?,14?,15+,19+,23+/m1/s1
InChIKeyNZTZLOCEBFRLIM-VNRHSJJLSA-N
XLogP2.16
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(1-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione?
The IUPAC name of 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(1-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione (CID 56998337) is 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(1-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione.
What is the SMILES notation for 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(1-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione?
The canonical SMILES for 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(1-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione is CC(O)C1Cc2c(O)c3c(c(O)c2C(C[C@H]2C[C@H](N)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O.
What is the InChIKey of 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(1-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione?
The InChIKey is NZTZLOCEBFRLIM-VNRHSJJLSA-N. The full InChI is InChI=1S/C27H31NO7/c1-11(29)13-7-14(8-15-10-19(28)23(30)12(2)35-15)20-18(9-13)26(33)21-22(27(20)34)25(32)17-6-4-3-5-16(17)24(21)31/h3-6,11-15,19,23,29-30,33-34H,7-10,28H2,1-2H3/t11?,12-,13?,14?,15+,19+,23+/m1/s1.
What are the key properties of 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(1-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione?
7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(1-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione has a molecular weight of 481.55 g/mol, XLogP of 2.16, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-9-(1-hydroxyethyl)-7,8,9,10-tetrahydrotetracene-5,12-dione is sourced from PubChem (CID 56998337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).