[(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate

C26H20N2O10 — CID 57020744

IUPAC[(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)OCC1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C26H20N2O10/c29-17-10-26(35,11-38-25(34)27-12-5-7-13(8-6-12)28(36)37)9-16-18(17)24(33)20-19(23(16)32)21(30)14-3-1-2-4-15(14)22(20)31/h1-8,17,29,32-33,35H,9-11H2,(H,27,34)/t17-,26?/m0/s1
InChIKeyXJMOCTAMVXQONP-WFFHQLTOSA-N
MW520.45 g/mol
LogP2.74
Rot. Bonds4

About [(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate

[(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate (PubChem CID 57020744) has the molecular formula C26H20N2O10 and a molecular weight of 520.45 g/mol. Its IUPAC name is [(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name[(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate
PubChem CID57020744
Molecular FormulaC26H20N2O10
Molecular Weight520.45 g/mol
Exact Mass520.11
IUPAC Name[(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)OCC1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C26H20N2O10/c29-17-10-26(35,11-38-25(34)27-12-5-7-13(8-6-12)28(36)37)9-16-18(17)24(33)20-19(23(16)32)21(30)14-3-1-2-4-15(14)22(20)31/h1-8,17,29,32-33,35H,9-11H2,(H,27,34)/t17-,26?/m0/s1
InChIKeyXJMOCTAMVXQONP-WFFHQLTOSA-N
XLogP2.74
TPSA196.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 52.74
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'}, {'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 [(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate?
The IUPAC name of [(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate (CID 57020744) is [(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate.
What is the SMILES notation for [(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate?
The canonical SMILES for [(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate is O=C(Nc1ccc([N+](=O)[O-])cc1)OCC1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)c1ccccc1C3=O.
What is the InChIKey of [(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate?
The InChIKey is XJMOCTAMVXQONP-WFFHQLTOSA-N. The full InChI is InChI=1S/C26H20N2O10/c29-17-10-26(35,11-38-25(34)27-12-5-7-13(8-6-12)28(36)37)9-16-18(17)24(33)20-19(23(16)32)21(30)14-3-1-2-4-15(14)22(20)31/h1-8,17,29,32-33,35H,9-11H2,(H,27,34)/t17-,26?/m0/s1.
What are the key properties of [(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate?
[(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate has a molecular weight of 520.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 57020744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).