sodium (2S,3S,4S,5R,6S)-6-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxymethyl]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate

C42H43N2NaO20 — CID 23669283

About sodium (2S,3S,4S,5R,6S)-6-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxymethyl]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate

sodium (2S,3S,4S,5R,6S)-6-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxymethyl]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 23669283) has the molecular formula C42H43N2NaO20 and a molecular weight of 918.79 g/mol. Its IUPAC name is sodium (2S,3S,4S,5R,6S)-6-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxymethyl]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,3S,4S,5R,6S)-6-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxymethyl]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 23669283
• Molecular Formula: C42H43N2NaO20
• Molecular Weight: 918.79 g/mol
• Exact Mass: 918.23
• IUPAC Name: sodium (2S,3S,4S,5R,6S)-6-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxymethyl]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(NC(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@H](C)O1.[Na+]
• InChI: InChI=1S/C42H44N2O20.Na/c1-15-29(46)21(44-40(56)60-14-17-7-9-18(10-8-17)43-41(57)64-39-36(53)34(51)35(52)37(63-39)38(54)55)11-24(61-15)62-23-13-42(58,16(2)45)12-20-26(23)33(50)28-27(31(20)48)30(47)19-5-4-6-22(59-3)25(19)32(28)49;/h4-10,15,21,23-24,29,34-37,39,46,48,50-53,58H,11-14H2,1-3H3,(H,43,57)(H,44,56)(H,54,55);/q;+1/p-1/t15-,21-,23-,24-,29+,34-,35-,36+,37-,39-,42-;/m0./s1
• InChIKey: CVEPDUNCXFEPSX-OOYDLELISA-M
• XLogP: -3.89
• TPSA: 346.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.79
LogP ≤ 5	-3.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S,4S,5R,6S)-6-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxymethyl]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of sodium (2S,3S,4S,5R,6S)-6-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxymethyl]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 23669283) is sodium (2S,3S,4S,5R,6S)-6-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxymethyl]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for sodium (2S,3S,4S,5R,6S)-6-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxymethyl]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for sodium (2S,3S,4S,5R,6S)-6-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxymethyl]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(NC(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@H](C)O1.[Na+].

What is the InChIKey of sodium (2S,3S,4S,5R,6S)-6-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxymethyl]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is CVEPDUNCXFEPSX-OOYDLELISA-M. The full InChI is InChI=1S/C42H44N2O20.Na/c1-15-29(46)21(44-40(56)60-14-17-7-9-18(10-8-17)43-41(57)64-39-36(53)34(51)35(52)37(63-39)38(54)55)11-24(61-15)62-23-13-42(58,16(2)45)12-20-26(23)33(50)28-27(31(20)48)30(47)19-5-4-6-22(59-3)25(19)32(28)49;/h4-10,15,21,23-24,29,34-37,39,46,48,50-53,58H,11-14H2,1-3H3,(H,43,57)(H,44,56)(H,54,55);/q;+1/p-1/t15-,21-,23-,24-,29+,34-,35-,36+,37-,39-,42-;/m0./s1.

What are the key properties of sodium (2S,3S,4S,5R,6S)-6-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxymethyl]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?

sodium (2S,3S,4S,5R,6S)-6-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxymethyl]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 918.79 g/mol, XLogP of -3.89, 10 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,3S,4S,5R,6S)-6-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamoyloxymethyl]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 23669283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).