[(2S,4S)-4-[(2S,4S,6S)-4-amino-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-phenylcarbamate;hydrochloride

C32H33ClN2O9 — CID 70687155

IUPAC[(2S,4S)-4-[(2S,4S,6S)-4-amino-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-phenylcarbamate;hydrochloride
SMILESC[C@H]1C[C@H](N)C[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O1.Cl
InChIInChI=1S/C32H32N2O9.ClH/c1-16-11-17(33)12-23(42-16)43-22-14-32(40,15-41-31(39)34-18-7-3-2-4-8-18)13-21-24(22)30(38)26-25(29(21)37)27(35)19-9-5-6-10-20(19)28(26)36;/h2-10,16-17,22-23,37-38,40H,11-15,33H2,1H3,(H,34,39);1H/t16-,17-,22-,23-,32-;/m0./s1
InChIKeySJIPQLWTWOVGOZ-MXGPULSVSA-N
MW625.07 g/mol
LogP4.13
Rot. Bonds5

About [(2S,4S)-4-[(2S,4S,6S)-4-amino-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-phenylcarbamate;hydrochloride

[(2S,4S)-4-[(2S,4S,6S)-4-amino-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-phenylcarbamate;hydrochloride (PubChem CID 70687155) has the molecular formula C32H33ClN2O9 and a molecular weight of 625.07 g/mol. Its IUPAC name is [(2S,4S)-4-[(2S,4S,6S)-4-amino-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-phenylcarbamate;hydrochloride.

Molecular Properties

Compound Name[(2S,4S)-4-[(2S,4S,6S)-4-amino-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-phenylcarbamate;hydrochloride
PubChem CID70687155
Molecular FormulaC32H33ClN2O9
Molecular Weight625.07 g/mol
Exact Mass624.19
IUPAC Name[(2S,4S)-4-[(2S,4S,6S)-4-amino-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-phenylcarbamate;hydrochloride
SMILESC[C@H]1C[C@H](N)C[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O1.Cl
InChIInChI=1S/C32H32N2O9.ClH/c1-16-11-17(33)12-23(42-16)43-22-14-32(40,15-41-31(39)34-18-7-3-2-4-8-18)13-21-24(22)30(38)26-25(29(21)37)27(35)19-9-5-6-10-20(19)28(26)36;/h2-10,16-17,22-23,37-38,40H,11-15,33H2,1H3,(H,34,39);1H/t16-,17-,22-,23-,32-;/m0./s1
InChIKeySJIPQLWTWOVGOZ-MXGPULSVSA-N
XLogP4.13
TPSA177.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.07
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,4S)-4-[(2S,4S,6S)-4-amino-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-phenylcarbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[(2S,4S,6S)-4-amino-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-phenylcarbamate;hydrochloride?
The IUPAC name of [(2S,4S)-4-[(2S,4S,6S)-4-amino-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-phenylcarbamate;hydrochloride (CID 70687155) is [(2S,4S)-4-[(2S,4S,6S)-4-amino-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-phenylcarbamate;hydrochloride.
What is the SMILES notation for [(2S,4S)-4-[(2S,4S,6S)-4-amino-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-phenylcarbamate;hydrochloride?
The canonical SMILES for [(2S,4S)-4-[(2S,4S,6S)-4-amino-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-phenylcarbamate;hydrochloride is C[C@H]1C[C@H](N)C[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O1.Cl.
What is the InChIKey of [(2S,4S)-4-[(2S,4S,6S)-4-amino-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-phenylcarbamate;hydrochloride?
The InChIKey is SJIPQLWTWOVGOZ-MXGPULSVSA-N. The full InChI is InChI=1S/C32H32N2O9.ClH/c1-16-11-17(33)12-23(42-16)43-22-14-32(40,15-41-31(39)34-18-7-3-2-4-8-18)13-21-24(22)30(38)26-25(29(21)37)27(35)19-9-5-6-10-20(19)28(26)36;/h2-10,16-17,22-23,37-38,40H,11-15,33H2,1H3,(H,34,39);1H/t16-,17-,22-,23-,32-;/m0./s1.
What are the key properties of [(2S,4S)-4-[(2S,4S,6S)-4-amino-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-phenylcarbamate;hydrochloride?
[(2S,4S)-4-[(2S,4S,6S)-4-amino-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-phenylcarbamate;hydrochloride has a molecular weight of 625.07 g/mol, XLogP of 4.13, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[(2S,4S,6S)-4-amino-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-phenylcarbamate;hydrochloride is sourced from PubChem (CID 70687155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).