[(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-(3-hydroxyphenyl)carbamate

C32H32N2O11 — CID 57180151

IUPAC[(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-(3-hydroxyphenyl)carbamate
SMILESC[C@H]1O[C@@H](O[C@H]2CC(O)(COC(=O)Nc3cccc(O)c3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O
InChIInChI=1S/C32H32N2O11/c1-14-26(36)20(33)10-22(44-14)45-21-12-32(42,13-43-31(41)34-15-5-4-6-16(35)9-15)11-19-23(21)30(40)25-24(29(19)39)27(37)17-7-2-3-8-18(17)28(25)38/h2-9,14,20-22,26,35-36,39-40,42H,10-13,33H2,1H3,(H,34,41)/t14-,20+,21+,22+,26+,32?/m1/s1
InChIKeyRQPJJBAOZMUJNV-JMQAHTGISA-N
MW620.61 g/mol
LogP2.39
Rot. Bonds5

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-(3-hydroxyphenyl)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-(3-hydroxyphenyl)carbamate (PubChem CID 57180151) has the molecular formula C32H32N2O11 and a molecular weight of 620.61 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-(3-hydroxyphenyl)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-(3-hydroxyphenyl)carbamate
PubChem CID57180151
Molecular FormulaC32H32N2O11
Molecular Weight620.61 g/mol
Exact Mass620.20
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-(3-hydroxyphenyl)carbamate
SMILESC[C@H]1O[C@@H](O[C@H]2CC(O)(COC(=O)Nc3cccc(O)c3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O
InChIInChI=1S/C32H32N2O11/c1-14-26(36)20(33)10-22(44-14)45-21-12-32(42,13-43-31(41)34-15-5-4-6-16(35)9-15)11-19-23(21)30(40)25-24(29(19)39)27(37)17-7-2-3-8-18(17)28(25)38/h2-9,14,20-22,26,35-36,39-40,42H,10-13,33H2,1H3,(H,34,41)/t14-,20+,21+,22+,26+,32?/m1/s1
InChIKeyRQPJJBAOZMUJNV-JMQAHTGISA-N
XLogP2.39
TPSA218.10 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.61
LogP ≤ 52.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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-(3-hydroxyphenyl)carbamate with MolForge

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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-(3-hydroxyphenyl)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-(3-hydroxyphenyl)carbamate (CID 57180151) 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-(3-hydroxyphenyl)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-(3-hydroxyphenyl)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-(3-hydroxyphenyl)carbamate is C[C@H]1O[C@@H](O[C@H]2CC(O)(COC(=O)Nc3cccc(O)c3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](N)[C@H]1O.
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-(3-hydroxyphenyl)carbamate?
The InChIKey is RQPJJBAOZMUJNV-JMQAHTGISA-N. The full InChI is InChI=1S/C32H32N2O11/c1-14-26(36)20(33)10-22(44-14)45-21-12-32(42,13-43-31(41)34-15-5-4-6-16(35)9-15)11-19-23(21)30(40)25-24(29(19)39)27(37)17-7-2-3-8-18(17)28(25)38/h2-9,14,20-22,26,35-36,39-40,42H,10-13,33H2,1H3,(H,34,41)/t14-,20+,21+,22+,26+,32?/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-(3-hydroxyphenyl)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-(3-hydroxyphenyl)carbamate has a molecular weight of 620.61 g/mol, XLogP of 2.39, 5 rotatable bonds, 7 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-(3-hydroxyphenyl)carbamate is sourced from PubChem (CID 57180151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).