[(2S,4S)-4-[(2R,4R,5R,6S)-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-phenylcarbamate;hydrochloride

C32H33ClN2O10 — CID 70682912

IUPAC[(2S,4S)-4-[(2R,4R,5R,6S)-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-phenylcarbamate;hydrochloride
SMILESC[C@@H]1O[C@@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@H]1O.Cl
InChIInChI=1S/C32H32N2O10.ClH/c1-15-26(35)20(33)11-22(43-15)44-21-13-32(41,14-42-31(40)34-16-7-3-2-4-8-16)12-19-23(21)30(39)25-24(29(19)38)27(36)17-9-5-6-10-18(17)28(25)37;/h2-10,15,20-22,26,35,38-39,41H,11-14,33H2,1H3,(H,34,40);1H/t15-,20+,21-,22-,26-,32-;/m0./s1
InChIKeyPWHSFUWPQHVAMF-DZVUHAJBSA-N
MW641.07 g/mol
LogP3.10
Rot. Bonds5

About [(2S,4S)-4-[(2R,4R,5R,6S)-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-phenylcarbamate;hydrochloride

[(2S,4S)-4-[(2R,4R,5R,6S)-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-phenylcarbamate;hydrochloride (PubChem CID 70682912) has the molecular formula C32H33ClN2O10 and a molecular weight of 641.07 g/mol. Its IUPAC name is [(2S,4S)-4-[(2R,4R,5R,6S)-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-phenylcarbamate;hydrochloride.

Molecular Properties

Compound Name[(2S,4S)-4-[(2R,4R,5R,6S)-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-phenylcarbamate;hydrochloride
PubChem CID70682912
Molecular FormulaC32H33ClN2O10
Molecular Weight641.07 g/mol
Exact Mass640.18
IUPAC Name[(2S,4S)-4-[(2R,4R,5R,6S)-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-phenylcarbamate;hydrochloride
SMILESC[C@@H]1O[C@@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@H]1O.Cl
InChIInChI=1S/C32H32N2O10.ClH/c1-15-26(35)20(33)11-22(43-15)44-21-13-32(41,14-42-31(40)34-16-7-3-2-4-8-16)12-19-23(21)30(39)25-24(29(19)38)27(36)17-9-5-6-10-18(17)28(25)37;/h2-10,15,20-22,26,35,38-39,41H,11-14,33H2,1H3,(H,34,40);1H/t15-,20+,21-,22-,26-,32-;/m0./s1
InChIKeyPWHSFUWPQHVAMF-DZVUHAJBSA-N
XLogP3.10
TPSA197.87 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.07
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,4S)-4-[(2R,4R,5R,6S)-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-phenylcarbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[(2R,4R,5R,6S)-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-phenylcarbamate;hydrochloride?
The IUPAC name of [(2S,4S)-4-[(2R,4R,5R,6S)-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-phenylcarbamate;hydrochloride (CID 70682912) is [(2S,4S)-4-[(2R,4R,5R,6S)-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-phenylcarbamate;hydrochloride.
What is the SMILES notation for [(2S,4S)-4-[(2R,4R,5R,6S)-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-phenylcarbamate;hydrochloride?
The canonical SMILES for [(2S,4S)-4-[(2R,4R,5R,6S)-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-phenylcarbamate;hydrochloride is C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](N)[C@H]1O.Cl.
What is the InChIKey of [(2S,4S)-4-[(2R,4R,5R,6S)-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-phenylcarbamate;hydrochloride?
The InChIKey is PWHSFUWPQHVAMF-DZVUHAJBSA-N. The full InChI is InChI=1S/C32H32N2O10.ClH/c1-15-26(35)20(33)11-22(43-15)44-21-13-32(41,14-42-31(40)34-16-7-3-2-4-8-16)12-19-23(21)30(39)25-24(29(19)38)27(36)17-9-5-6-10-18(17)28(25)37;/h2-10,15,20-22,26,35,38-39,41H,11-14,33H2,1H3,(H,34,40);1H/t15-,20+,21-,22-,26-,32-;/m0./s1.
What are the key properties of [(2S,4S)-4-[(2R,4R,5R,6S)-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-phenylcarbamate;hydrochloride?
[(2S,4S)-4-[(2R,4R,5R,6S)-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-phenylcarbamate;hydrochloride has a molecular weight of 641.07 g/mol, XLogP of 3.10, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[(2R,4R,5R,6S)-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-phenylcarbamate;hydrochloride is sourced from PubChem (CID 70682912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).