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

C27H29NO7 — CID 57199971

IUPAC9-acetyl-7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-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/C27H29NO7/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/h3-6,12-15,19,23,30,33-34H,7-10,28H2,1-2H3/t12-,13?,14?,15+,19+,23+/m1/s1
InChIKeyPOQALFLNUHZZGF-RJLIYFMVSA-N
MW479.53 g/mol
LogP2.36
Rot. Bonds3

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

9-acetyl-7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione (PubChem CID 57199971) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is 9-acetyl-7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione.

Molecular Properties

Compound Name9-acetyl-7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione
PubChem CID57199971
Molecular FormulaC27H29NO7
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Name9-acetyl-7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-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/C27H29NO7/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/h3-6,12-15,19,23,30,33-34H,7-10,28H2,1-2H3/t12-,13?,14?,15+,19+,23+/m1/s1
InChIKeyPOQALFLNUHZZGF-RJLIYFMVSA-N
XLogP2.36
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-acetyl-7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
The IUPAC name of 9-acetyl-7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione (CID 57199971) is 9-acetyl-7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione.
What is the SMILES notation for 9-acetyl-7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
The canonical SMILES for 9-acetyl-7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-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 9-acetyl-7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
The InChIKey is POQALFLNUHZZGF-RJLIYFMVSA-N. The full InChI is InChI=1S/C27H29NO7/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/h3-6,12-15,19,23,30,33-34H,7-10,28H2,1-2H3/t12-,13?,14?,15+,19+,23+/m1/s1.
What are the key properties of 9-acetyl-7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
9-acetyl-7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione has a molecular weight of 479.53 g/mol, XLogP of 2.36, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-7-[[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione is sourced from PubChem (CID 57199971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).