[(9Z,12Z)-octadeca-9,12-dienyl] N-[4-[[(2S,3S,4S,6R)-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]amino]-4-oxobutyl]carbamate

C50H68N2O14 — CID 46894155

About [(9Z,12Z)-octadeca-9,12-dienyl] N-[4-[[(2S,3S,4S,6R)-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]amino]-4-oxobutyl]carbamate

[(9Z,12Z)-octadeca-9,12-dienyl] N-[4-[[(2S,3S,4S,6R)-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]amino]-4-oxobutyl]carbamate (PubChem CID 46894155) has the molecular formula C50H68N2O14 and a molecular weight of 921.09 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] N-[4-[[(2S,3S,4S,6R)-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]amino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: [(9Z,12Z)-octadeca-9,12-dienyl] N-[4-[[(2S,3S,4S,6R)-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]amino]-4-oxobutyl]carbamate
• PubChem CID: 46894155
• Molecular Formula: C50H68N2O14
• Molecular Weight: 921.09 g/mol
• Exact Mass: 920.47
• IUPAC Name: [(9Z,12Z)-octadeca-9,12-dienyl] N-[4-[[(2S,3S,4S,6R)-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]amino]-4-oxobutyl]carbamate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)NCCCC(=O)N[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/C50H68N2O14/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-64-49(61)51-25-21-24-38(55)52-34-27-39(65-31(2)44(34)56)66-36-29-50(62,37(54)30-53)28-33-41(36)48(60)43-42(46(33)58)45(57)32-22-20-23-35(63-3)40(32)47(43)59/h8-9,11-12,20,22-23,31,34,36,39,44,53,56,58,60,62H,4-7,10,13-19,21,24-30H2,1-3H3,(H,51,61)(H,52,55)/b9-8-,12-11-/t31-,34-,36-,39-,44+,50-/m0/s1
• InChIKey: IRDQNZWWAYQVMJ-HAVODPEWSA-N
• XLogP: 6.48
• TPSA: 247.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	921.09
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	7
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] N-[4-[[(2S,3S,4S,6R)-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]amino]-4-oxobutyl]carbamate?

The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] N-[4-[[(2S,3S,4S,6R)-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]amino]-4-oxobutyl]carbamate (CID 46894155) is [(9Z,12Z)-octadeca-9,12-dienyl] N-[4-[[(2S,3S,4S,6R)-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]amino]-4-oxobutyl]carbamate.

What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] N-[4-[[(2S,3S,4S,6R)-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]amino]-4-oxobutyl]carbamate?

The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] N-[4-[[(2S,3S,4S,6R)-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]amino]-4-oxobutyl]carbamate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)NCCCC(=O)N[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 [(9Z,12Z)-octadeca-9,12-dienyl] N-[4-[[(2S,3S,4S,6R)-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]amino]-4-oxobutyl]carbamate?

The InChIKey is IRDQNZWWAYQVMJ-HAVODPEWSA-N. The full InChI is InChI=1S/C50H68N2O14/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-64-49(61)51-25-21-24-38(55)52-34-27-39(65-31(2)44(34)56)66-36-29-50(62,37(54)30-53)28-33-41(36)48(60)43-42(46(33)58)45(57)32-22-20-23-35(63-3)40(32)47(43)59/h8-9,11-12,20,22-23,31,34,36,39,44,53,56,58,60,62H,4-7,10,13-19,21,24-30H2,1-3H3,(H,51,61)(H,52,55)/b9-8-,12-11-/t31-,34-,36-,39-,44+,50-/m0/s1.

What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] N-[4-[[(2S,3S,4S,6R)-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]amino]-4-oxobutyl]carbamate?

[(9Z,12Z)-octadeca-9,12-dienyl] N-[4-[[(2S,3S,4S,6R)-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]amino]-4-oxobutyl]carbamate has a molecular weight of 921.09 g/mol, XLogP of 6.48, 25 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(9Z,12Z)-octadeca-9,12-dienyl] N-[4-[[(2S,3S,4S,6R)-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]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 46894155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).