[(2E)-cyclooct-2-en-1-yl] N-[(3S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate

C36H41NO13 — CID 121289154

About [(2E)-cyclooct-2-en-1-yl] N-[(3S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate

[(2E)-cyclooct-2-en-1-yl] N-[(3S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate (PubChem CID 121289154) has the molecular formula C36H41NO13 and a molecular weight of 695.72 g/mol. Its IUPAC name is [(2E)-cyclooct-2-en-1-yl] N-[(3S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate.

Molecular Properties

• Compound Name: [(2E)-cyclooct-2-en-1-yl] N-[(3S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
• PubChem CID: 121289154
• Molecular Formula: C36H41NO13
• Molecular Weight: 695.72 g/mol
• Exact Mass: 695.26
• IUPAC Name: [(2E)-cyclooct-2-en-1-yl] N-[(3S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)OC2/C=C\CCCCC2)[C@H](O)C(C)O1
• InChI: InChI=1S/C36H41NO13/c1-17-30(40)21(37-35(45)49-18-9-6-4-3-5-7-10-18)13-25(48-17)50-23-15-36(46,24(39)16-38)14-20-27(23)34(44)29-28(32(20)42)31(41)19-11-8-12-22(47-2)26(19)33(29)43/h6,8-9,11-12,17-18,21,23,25,30,38,40,42,44,46H,3-5,7,10,13-16H2,1-2H3,(H,37,45)/b9-6-/t17?,18?,21?,23-,25?,30+,36-/m0/s1
• InChIKey: UCUVKNHTWLMDHN-LSESFOMMSA-N
• XLogP: 2.66
• TPSA: 218.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.72
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2E)-cyclooct-2-en-1-yl] N-[(3S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate?

The IUPAC name of [(2E)-cyclooct-2-en-1-yl] N-[(3S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate (CID 121289154) is [(2E)-cyclooct-2-en-1-yl] N-[(3S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate.

What is the SMILES notation for [(2E)-cyclooct-2-en-1-yl] N-[(3S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate?

The canonical SMILES for [(2E)-cyclooct-2-en-1-yl] N-[(3S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)OC2/C=C\CCCCC2)[C@H](O)C(C)O1.

What is the InChIKey of [(2E)-cyclooct-2-en-1-yl] N-[(3S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate?

The InChIKey is UCUVKNHTWLMDHN-LSESFOMMSA-N. The full InChI is InChI=1S/C36H41NO13/c1-17-30(40)21(37-35(45)49-18-9-6-4-3-5-7-10-18)13-25(48-17)50-23-15-36(46,24(39)16-38)14-20-27(23)34(44)29-28(32(20)42)31(41)19-11-8-12-22(47-2)26(19)33(29)43/h6,8-9,11-12,17-18,21,23,25,30,38,40,42,44,46H,3-5,7,10,13-16H2,1-2H3,(H,37,45)/b9-6-/t17?,18?,21?,23-,25?,30+,36-/m0/s1.

What are the key properties of [(2E)-cyclooct-2-en-1-yl] N-[(3S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate?

[(2E)-cyclooct-2-en-1-yl] N-[(3S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate has a molecular weight of 695.72 g/mol, XLogP of 2.66, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-cyclooct-2-en-1-yl] N-[(3S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate is sourced from PubChem (CID 121289154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).