[(2S,4S,6R)-6-[(2E,5S,6E,8E)-8-[(3aS,4R,7R)-4-acetyl-3a,7-dihydroxy-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-ylidene]-1-[(2R,3S,6S,8S)-2-butan-2-yl-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-3,5-dimethylocta-2,6-dien-4-yl]-4-methoxy-2-methyloxan-3-yl] N-(3-methylbut-1-en-2-yl)sulfamate

C47H73NO11S — CID 89336050

About [(2S,4S,6R)-6-[(2E,5S,6E,8E)-8-[(3aS,4R,7R)-4-acetyl-3a,7-dihydroxy-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-ylidene]-1-[(2R,3S,6S,8S)-2-butan-2-yl-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-3,5-dimethylocta-2,6-dien-4-yl]-4-methoxy-2-methyloxan-3-yl] N-(3-methylbut-1-en-2-yl)sulfamate

[(2S,4S,6R)-6-[(2E,5S,6E,8E)-8-[(3aS,4R,7R)-4-acetyl-3a,7-dihydroxy-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-ylidene]-1-[(2R,3S,6S,8S)-2-butan-2-yl-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-3,5-dimethylocta-2,6-dien-4-yl]-4-methoxy-2-methyloxan-3-yl] N-(3-methylbut-1-en-2-yl)sulfamate (PubChem CID 89336050) has the molecular formula C47H73NO11S and a molecular weight of 860.16 g/mol. Its IUPAC name is [(2S,4S,6R)-6-[(2E,5S,6E,8E)-8-[(3aS,4R,7R)-4-acetyl-3a,7-dihydroxy-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-ylidene]-1-[(2R,3S,6S,8S)-2-butan-2-yl-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-3,5-dimethylocta-2,6-dien-4-yl]-4-methoxy-2-methyloxan-3-yl] N-(3-methylbut-1-en-2-yl)sulfamate.

Molecular Properties

• Compound Name: [(2S,4S,6R)-6-[(2E,5S,6E,8E)-8-[(3aS,4R,7R)-4-acetyl-3a,7-dihydroxy-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-ylidene]-1-[(2R,3S,6S,8S)-2-butan-2-yl-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-3,5-dimethylocta-2,6-dien-4-yl]-4-methoxy-2-methyloxan-3-yl] N-(3-methylbut-1-en-2-yl)sulfamate
• PubChem CID: 89336050
• Molecular Formula: C47H73NO11S
• Molecular Weight: 860.16 g/mol
• Exact Mass: 859.49
• IUPAC Name: [(2S,4S,6R)-6-[(2E,5S,6E,8E)-8-[(3aS,4R,7R)-4-acetyl-3a,7-dihydroxy-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-ylidene]-1-[(2R,3S,6S,8S)-2-butan-2-yl-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-3,5-dimethylocta-2,6-dien-4-yl]-4-methoxy-2-methyloxan-3-yl] N-(3-methylbut-1-en-2-yl)sulfamate
• SMILES: C=C(NS(=O)(=O)OC1[C@H](C)O[C@@H](C(/C(C)=C/C[C@@H]2CCC[C@]3(C=C[C@H](C)[C@@H](C(C)CC)O3)O2)[C@@H](C)/C=C/C=C2\COC3[C@H](O)C(C)=C[C@@H](C(C)=O)[C@]23O)C[C@@H]1OC)C(C)C
• InChI: InChI=1S/C47H73NO11S/c1-13-28(4)43-31(7)21-23-46(58-43)22-15-18-37(57-46)20-19-30(6)41(39-25-40(54-12)44(35(11)56-39)59-60(52,53)48-33(9)27(2)3)29(5)16-14-17-36-26-55-45-42(50)32(8)24-38(34(10)49)47(36,45)51/h14,16-17,19,21,23-24,27-29,31,35,37-45,48,50-51H,9,13,15,18,20,22,25-26H2,1-8,10-12H3/b16-14+,30-19+,36-17+/t28?,29-,31-,35-,37-,38-,39+,40-,41?,42+,43+,44?,45?,46-,47+/m0/s1
• InChIKey: ZLWMOGKKCXKEHL-OWBRNZGZSA-N
• XLogP: 7.20
• TPSA: 159.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.16
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6R)-6-[(2E,5S,6E,8E)-8-[(3aS,4R,7R)-4-acetyl-3a,7-dihydroxy-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-ylidene]-1-[(2R,3S,6S,8S)-2-butan-2-yl-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-3,5-dimethylocta-2,6-dien-4-yl]-4-methoxy-2-methyloxan-3-yl] N-(3-methylbut-1-en-2-yl)sulfamate?

The IUPAC name of [(2S,4S,6R)-6-[(2E,5S,6E,8E)-8-[(3aS,4R,7R)-4-acetyl-3a,7-dihydroxy-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-ylidene]-1-[(2R,3S,6S,8S)-2-butan-2-yl-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-3,5-dimethylocta-2,6-dien-4-yl]-4-methoxy-2-methyloxan-3-yl] N-(3-methylbut-1-en-2-yl)sulfamate (CID 89336050) is [(2S,4S,6R)-6-[(2E,5S,6E,8E)-8-[(3aS,4R,7R)-4-acetyl-3a,7-dihydroxy-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-ylidene]-1-[(2R,3S,6S,8S)-2-butan-2-yl-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-3,5-dimethylocta-2,6-dien-4-yl]-4-methoxy-2-methyloxan-3-yl] N-(3-methylbut-1-en-2-yl)sulfamate.

What is the SMILES notation for [(2S,4S,6R)-6-[(2E,5S,6E,8E)-8-[(3aS,4R,7R)-4-acetyl-3a,7-dihydroxy-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-ylidene]-1-[(2R,3S,6S,8S)-2-butan-2-yl-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-3,5-dimethylocta-2,6-dien-4-yl]-4-methoxy-2-methyloxan-3-yl] N-(3-methylbut-1-en-2-yl)sulfamate?

The canonical SMILES for [(2S,4S,6R)-6-[(2E,5S,6E,8E)-8-[(3aS,4R,7R)-4-acetyl-3a,7-dihydroxy-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-ylidene]-1-[(2R,3S,6S,8S)-2-butan-2-yl-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-3,5-dimethylocta-2,6-dien-4-yl]-4-methoxy-2-methyloxan-3-yl] N-(3-methylbut-1-en-2-yl)sulfamate is C=C(NS(=O)(=O)OC1[C@H](C)O[C@@H](C(/C(C)=C/C[C@@H]2CCC[C@]3(C=C[C@H](C)[C@@H](C(C)CC)O3)O2)[C@@H](C)/C=C/C=C2\COC3[C@H](O)C(C)=C[C@@H](C(C)=O)[C@]23O)C[C@@H]1OC)C(C)C.

What is the InChIKey of [(2S,4S,6R)-6-[(2E,5S,6E,8E)-8-[(3aS,4R,7R)-4-acetyl-3a,7-dihydroxy-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-ylidene]-1-[(2R,3S,6S,8S)-2-butan-2-yl-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-3,5-dimethylocta-2,6-dien-4-yl]-4-methoxy-2-methyloxan-3-yl] N-(3-methylbut-1-en-2-yl)sulfamate?

The InChIKey is ZLWMOGKKCXKEHL-OWBRNZGZSA-N. The full InChI is InChI=1S/C47H73NO11S/c1-13-28(4)43-31(7)21-23-46(58-43)22-15-18-37(57-46)20-19-30(6)41(39-25-40(54-12)44(35(11)56-39)59-60(52,53)48-33(9)27(2)3)29(5)16-14-17-36-26-55-45-42(50)32(8)24-38(34(10)49)47(36,45)51/h14,16-17,19,21,23-24,27-29,31,35,37-45,48,50-51H,9,13,15,18,20,22,25-26H2,1-8,10-12H3/b16-14+,30-19+,36-17+/t28?,29-,31-,35-,37-,38-,39+,40-,41?,42+,43+,44?,45?,46-,47+/m0/s1.

What are the key properties of [(2S,4S,6R)-6-[(2E,5S,6E,8E)-8-[(3aS,4R,7R)-4-acetyl-3a,7-dihydroxy-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-ylidene]-1-[(2R,3S,6S,8S)-2-butan-2-yl-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-3,5-dimethylocta-2,6-dien-4-yl]-4-methoxy-2-methyloxan-3-yl] N-(3-methylbut-1-en-2-yl)sulfamate?

[(2S,4S,6R)-6-[(2E,5S,6E,8E)-8-[(3aS,4R,7R)-4-acetyl-3a,7-dihydroxy-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-ylidene]-1-[(2R,3S,6S,8S)-2-butan-2-yl-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-3,5-dimethylocta-2,6-dien-4-yl]-4-methoxy-2-methyloxan-3-yl] N-(3-methylbut-1-en-2-yl)sulfamate has a molecular weight of 860.16 g/mol, XLogP of 7.20, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,6R)-6-[(2E,5S,6E,8E)-8-[(3aS,4R,7R)-4-acetyl-3a,7-dihydroxy-6-methyl-7,7a-dihydro-4H-1-benzofuran-3-ylidene]-1-[(2R,3S,6S,8S)-2-butan-2-yl-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-3,5-dimethylocta-2,6-dien-4-yl]-4-methoxy-2-methyloxan-3-yl] N-(3-methylbut-1-en-2-yl)sulfamate is sourced from PubChem (CID 89336050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).