sodium (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S,4S,6R)-6-[(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]amino]-1-ethoxybutoxy]-3,4,5-trihydroxyoxane-2-carboxylate

C39H48NNaO18 — CID 23708006

About sodium (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S,4S,6R)-6-[(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]amino]-1-ethoxybutoxy]-3,4,5-trihydroxyoxane-2-carboxylate

sodium (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S,4S,6R)-6-[(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]amino]-1-ethoxybutoxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 23708006) has the molecular formula C39H48NNaO18 and a molecular weight of 841.79 g/mol. Its IUPAC name is sodium (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S,4S,6R)-6-[(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]amino]-1-ethoxybutoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S,4S,6R)-6-[(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]amino]-1-ethoxybutoxy]-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 23708006
• Molecular Formula: C39H48NNaO18
• Molecular Weight: 841.79 g/mol
• Exact Mass: 841.28
• IUPAC Name: sodium (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S,4S,6R)-6-[(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]amino]-1-ethoxybutoxy]-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: CCOC(CCCN[C@H]1C[C@H](OC2CC(O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+]
• InChI: InChI=1S/C39H49NO18.Na/c1-5-54-22(57-38-35(49)33(47)34(48)36(58-38)37(50)51)10-7-11-40-19-12-23(55-15(2)28(19)42)56-21-14-39(52,16(3)41)13-18-25(21)32(46)27-26(30(18)44)29(43)17-8-6-9-20(53-4)24(17)31(27)45;/h6,8-9,15,19,21-23,28,33-36,38,40,42,44,46-49,52H,5,7,10-14H2,1-4H3,(H,50,51);/q;+1/p-1/t15-,19-,21?,22?,23-,28+,33-,34-,35+,36-,38+,39?;/m0./s1
• InChIKey: LMVLDQJYKNIFGW-KSEMLLROSA-M
• XLogP: -4.62
• TPSA: 300.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.79
LogP ≤ 5	-4.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(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]amino]-1-ethoxybutoxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of sodium (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S,4S,6R)-6-[(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]amino]-1-ethoxybutoxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 23708006) is sodium (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S,4S,6R)-6-[(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]amino]-1-ethoxybutoxy]-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-[(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]amino]-1-ethoxybutoxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for sodium (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S,4S,6R)-6-[(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]amino]-1-ethoxybutoxy]-3,4,5-trihydroxyoxane-2-carboxylate is CCOC(CCCN[C@H]1C[C@H](OC2CC(O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+].

What is the InChIKey of sodium (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S,4S,6R)-6-[(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]amino]-1-ethoxybutoxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is LMVLDQJYKNIFGW-KSEMLLROSA-M. The full InChI is InChI=1S/C39H49NO18.Na/c1-5-54-22(57-38-35(49)33(47)34(48)36(58-38)37(50)51)10-7-11-40-19-12-23(55-15(2)28(19)42)56-21-14-39(52,16(3)41)13-18-25(21)32(46)27-26(30(18)44)29(43)17-8-6-9-20(53-4)24(17)31(27)45;/h6,8-9,15,19,21-23,28,33-36,38,40,42,44,46-49,52H,5,7,10-14H2,1-4H3,(H,50,51);/q;+1/p-1/t15-,19-,21?,22?,23-,28+,33-,34-,35+,36-,38+,39?;/m0./s1.

What are the key properties of sodium (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S,4S,6R)-6-[(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]amino]-1-ethoxybutoxy]-3,4,5-trihydroxyoxane-2-carboxylate?

sodium (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S,4S,6R)-6-[(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]amino]-1-ethoxybutoxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 841.79 g/mol, XLogP of -4.62, 14 rotatable bonds, 8 hydrogen bond donors, and 19 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-[(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]amino]-1-ethoxybutoxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 23708006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).