[(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate

C33H34N2O11 — CID 57212170

About [(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate

[(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate (PubChem CID 57212170) has the molecular formula C33H34N2O11 and a molecular weight of 634.64 g/mol. Its IUPAC name is [(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate
• PubChem CID: 57212170
• Molecular Formula: C33H34N2O11
• Molecular Weight: 634.64 g/mol
• Exact Mass: 634.22
• IUPAC Name: [(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate
• SMILES: COc1ccc(NC(=O)OCC2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2ccccc2C4=O)cc1
• InChI: InChI=1S/C33H34N2O11/c1-15-27(36)21(34)11-23(45-15)46-22-13-33(42,14-44-32(41)35-16-7-9-17(43-2)10-8-16)12-20-24(22)31(40)26-25(30(20)39)28(37)18-5-3-4-6-19(18)29(26)38/h3-10,15,21-23,27,36,39-40,42H,11-14,34H2,1-2H3,(H,35,41)/t15-,21+,22+,23+,27+,33?/m1/s1
• InChIKey: BZWPHQPUANSRPY-GRSUZRTISA-N
• XLogP: 2.69
• TPSA: 207.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.64
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate?

The IUPAC name of [(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate (CID 57212170) is [(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate.

What is the SMILES notation for [(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate?

The canonical SMILES for [(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)OCC2(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@H]3C[C@H](N)[C@@H](O)[C@@H](C)O3)C2)C(=O)c2ccccc2C4=O)cc1.

What is the InChIKey of [(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate?

The InChIKey is BZWPHQPUANSRPY-GRSUZRTISA-N. The full InChI is InChI=1S/C33H34N2O11/c1-15-27(36)21(34)11-23(45-15)46-22-13-33(42,14-44-32(41)35-16-7-9-17(43-2)10-8-16)12-20-24(22)31(40)26-25(30(20)39)28(37)18-5-3-4-6-19(18)29(26)38/h3-10,15,21-23,27,36,39-40,42H,11-14,34H2,1-2H3,(H,35,41)/t15-,21+,22+,23+,27+,33?/m1/s1.

What are the key properties of [(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate?

[(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate has a molecular weight of 634.64 g/mol, XLogP of 2.69, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 57212170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).