(7S,9S)-7-[(2R,4S,5S,6S)-4-[3-(3-ethenyl-1,3-oxazolidin-2-yl)propylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C35H42N2O12 — CID 177369346

About (7S,9S)-7-[(2R,4S,5S,6S)-4-[3-(3-ethenyl-1,3-oxazolidin-2-yl)propylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-7-[(2R,4S,5S,6S)-4-[3-(3-ethenyl-1,3-oxazolidin-2-yl)propylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 177369346) has the molecular formula C35H42N2O12 and a molecular weight of 682.72 g/mol. Its IUPAC name is (7S,9S)-7-[(2R,4S,5S,6S)-4-[3-(3-ethenyl-1,3-oxazolidin-2-yl)propylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-[3-(3-ethenyl-1,3-oxazolidin-2-yl)propylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 177369346
• Molecular Formula: C35H42N2O12
• Molecular Weight: 682.72 g/mol
• Exact Mass: 682.27
• IUPAC Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-[3-(3-ethenyl-1,3-oxazolidin-2-yl)propylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: C=CN1CCOC1CCCN[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O
• InChI: InChI=1S/C35H42N2O12/c1-4-37-11-12-47-24(37)9-6-10-36-20-13-25(48-17(2)30(20)40)49-22-15-35(45,23(39)16-38)14-19-27(22)34(44)29-28(32(19)42)31(41)18-7-5-8-21(46-3)26(18)33(29)43/h4-5,7-8,17,20,22,24-25,30,36,38,40,42,44-45H,1,6,9-16H2,2-3H3/t17-,20-,22-,24?,25-,30+,35-/m0/s1
• InChIKey: IPKWIMLMDWLSDT-CLHXVEQASA-N
• XLogP: 1.21
• TPSA: 204.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.72
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-7-[(2R,4S,5S,6S)-4-[3-(3-ethenyl-1,3-oxazolidin-2-yl)propylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-7-[(2R,4S,5S,6S)-4-[3-(3-ethenyl-1,3-oxazolidin-2-yl)propylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 177369346) is (7S,9S)-7-[(2R,4S,5S,6S)-4-[3-(3-ethenyl-1,3-oxazolidin-2-yl)propylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-7-[(2R,4S,5S,6S)-4-[3-(3-ethenyl-1,3-oxazolidin-2-yl)propylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-7-[(2R,4S,5S,6S)-4-[3-(3-ethenyl-1,3-oxazolidin-2-yl)propylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is C=CN1CCOC1CCCN[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O.

What is the InChIKey of (7S,9S)-7-[(2R,4S,5S,6S)-4-[3-(3-ethenyl-1,3-oxazolidin-2-yl)propylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is IPKWIMLMDWLSDT-CLHXVEQASA-N. The full InChI is InChI=1S/C35H42N2O12/c1-4-37-11-12-47-24(37)9-6-10-36-20-13-25(48-17(2)30(20)40)49-22-15-35(45,23(39)16-38)14-19-27(22)34(44)29-28(32(19)42)31(41)18-7-5-8-21(46-3)26(18)33(29)43/h4-5,7-8,17,20,22,24-25,30,36,38,40,42,44-45H,1,6,9-16H2,2-3H3/t17-,20-,22-,24?,25-,30+,35-/m0/s1.

What are the key properties of (7S,9S)-7-[(2R,4S,5S,6S)-4-[3-(3-ethenyl-1,3-oxazolidin-2-yl)propylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-7-[(2R,4S,5S,6S)-4-[3-(3-ethenyl-1,3-oxazolidin-2-yl)propylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 682.72 g/mol, XLogP of 1.21, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-7-[(2R,4S,5S,6S)-4-[3-(3-ethenyl-1,3-oxazolidin-2-yl)propylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 177369346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).