[(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[(2S,3R,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]carbamate

C38H43NO13 — CID 137402916

About [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[(2S,3R,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]carbamate

[(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[(2S,3R,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]carbamate (PubChem CID 137402916) has the molecular formula C38H43NO13 and a molecular weight of 721.76 g/mol. Its IUPAC name is [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[(2S,3R,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]carbamate.

Molecular Properties

• Compound Name: [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[(2S,3R,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]carbamate
• PubChem CID: 137402916
• Molecular Formula: C38H43NO13
• Molecular Weight: 721.76 g/mol
• Exact Mass: 721.27
• IUPAC Name: [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[(2S,3R,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]carbamate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCC2C3CC/C=C\CCC32)[C@@H](O)[C@H](C)O1
• InChI: InChI=1S/C38H43NO13/c1-17-32(42)23(39-37(47)50-16-22-18-8-5-3-4-6-9-19(18)22)12-27(51-17)52-25-14-38(48,26(41)15-40)13-21-29(25)36(46)31-30(34(21)44)33(43)20-10-7-11-24(49-2)28(20)35(31)45/h3-4,7,10-11,17-19,22-23,25,27,32,40,42,44,46,48H,5-6,8-9,12-16H2,1-2H3,(H,39,47)/b4-3-/t17-,18?,19?,22?,23-,25-,27-,32-,38-/m0/s1
• InChIKey: MLFFXSCOWOWUHA-MJGLPZAJSA-N
• XLogP: 2.76
• TPSA: 218.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.76
LogP ≤ 5	2.76
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 [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[(2S,3R,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]carbamate?

The IUPAC name of [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[(2S,3R,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]carbamate (CID 137402916) is [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[(2S,3R,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]carbamate.

What is the SMILES notation for [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[(2S,3R,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]carbamate?

The canonical SMILES for [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[(2S,3R,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]carbamate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCC2C3CC/C=C\CCC32)[C@@H](O)[C@H](C)O1.

What is the InChIKey of [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[(2S,3R,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]carbamate?

The InChIKey is MLFFXSCOWOWUHA-MJGLPZAJSA-N. The full InChI is InChI=1S/C38H43NO13/c1-17-32(42)23(39-37(47)50-16-22-18-8-5-3-4-6-9-19(18)22)12-27(51-17)52-25-14-38(48,26(41)15-40)13-21-29(25)36(46)31-30(34(21)44)33(43)20-10-7-11-24(49-2)28(20)35(31)45/h3-4,7,10-11,17-19,22-23,25,27,32,40,42,44,46,48H,5-6,8-9,12-16H2,1-2H3,(H,39,47)/b4-3-/t17-,18?,19?,22?,23-,25-,27-,32-,38-/m0/s1.

What are the key properties of [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[(2S,3R,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]carbamate?

[(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[(2S,3R,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]carbamate has a molecular weight of 721.76 g/mol, XLogP of 2.76, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[(2S,3R,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]carbamate is sourced from PubChem (CID 137402916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).