[(2S,4S)-4-(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-nitrophenyl)carbamate;hydrochloride

C32H32ClN3O12 — CID 45260802

IUPAC[(2S,4S)-4-(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-nitrophenyl)carbamate;hydrochloride
SMILESCC1OC(O[C@H]2C[C@](O)(COC(=O)Nc3ccc([N+](=O)[O-])cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)CC(N)C1O.Cl
InChIInChI=1S/C32H31N3O12.ClH/c1-14-26(36)20(33)10-22(46-14)47-21-12-32(42,13-45-31(41)34-15-6-8-16(9-7-15)35(43)44)11-19-23(21)30(40)25-24(29(19)39)27(37)17-4-2-3-5-18(17)28(25)38;/h2-9,14,20-22,26,36,39-40,42H,10-13,33H2,1H3,(H,34,41);1H/t14?,20?,21-,22?,26?,32-;/m0./s1
InChIKeyPRZFGSRIUDGMEC-UUZMBWBYSA-N
MW686.07 g/mol
LogP3.01
Rot. Bonds6

About [(2S,4S)-4-(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-nitrophenyl)carbamate;hydrochloride

[(2S,4S)-4-(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-nitrophenyl)carbamate;hydrochloride (PubChem CID 45260802) has the molecular formula C32H32ClN3O12 and a molecular weight of 686.07 g/mol. Its IUPAC name is [(2S,4S)-4-(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-nitrophenyl)carbamate;hydrochloride.

Molecular Properties

Compound Name[(2S,4S)-4-(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-nitrophenyl)carbamate;hydrochloride
PubChem CID45260802
Molecular FormulaC32H32ClN3O12
Molecular Weight686.07 g/mol
Exact Mass685.17
IUPAC Name[(2S,4S)-4-(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-nitrophenyl)carbamate;hydrochloride
SMILESCC1OC(O[C@H]2C[C@](O)(COC(=O)Nc3ccc([N+](=O)[O-])cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)CC(N)C1O.Cl
InChIInChI=1S/C32H31N3O12.ClH/c1-14-26(36)20(33)10-22(46-14)47-21-12-32(42,13-45-31(41)34-15-6-8-16(9-7-15)35(43)44)11-19-23(21)30(40)25-24(29(19)39)27(37)17-4-2-3-5-18(17)28(25)38;/h2-9,14,20-22,26,36,39-40,42H,10-13,33H2,1H3,(H,34,41);1H/t14?,20?,21-,22?,26?,32-;/m0./s1
InChIKeyPRZFGSRIUDGMEC-UUZMBWBYSA-N
XLogP3.01
TPSA241.01 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.07
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(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-nitrophenyl)carbamate;hydrochloride?
The IUPAC name of [(2S,4S)-4-(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-nitrophenyl)carbamate;hydrochloride (CID 45260802) is [(2S,4S)-4-(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-nitrophenyl)carbamate;hydrochloride.
What is the SMILES notation for [(2S,4S)-4-(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-nitrophenyl)carbamate;hydrochloride?
The canonical SMILES for [(2S,4S)-4-(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-nitrophenyl)carbamate;hydrochloride is CC1OC(O[C@H]2C[C@](O)(COC(=O)Nc3ccc([N+](=O)[O-])cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)CC(N)C1O.Cl.
What is the InChIKey of [(2S,4S)-4-(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-nitrophenyl)carbamate;hydrochloride?
The InChIKey is PRZFGSRIUDGMEC-UUZMBWBYSA-N. The full InChI is InChI=1S/C32H31N3O12.ClH/c1-14-26(36)20(33)10-22(46-14)47-21-12-32(42,13-45-31(41)34-15-6-8-16(9-7-15)35(43)44)11-19-23(21)30(40)25-24(29(19)39)27(37)17-4-2-3-5-18(17)28(25)38;/h2-9,14,20-22,26,36,39-40,42H,10-13,33H2,1H3,(H,34,41);1H/t14?,20?,21-,22?,26?,32-;/m0./s1.
What are the key properties of [(2S,4S)-4-(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-nitrophenyl)carbamate;hydrochloride?
[(2S,4S)-4-(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-nitrophenyl)carbamate;hydrochloride has a molecular weight of 686.07 g/mol, XLogP of 3.01, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(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-nitrophenyl)carbamate;hydrochloride is sourced from PubChem (CID 45260802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).