10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)decanamide

C52H53N3O8S — CID 155539745

IUPAC10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)decanamide
SMILESC=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)[C@@H]1CC(CCCCCCCCCC(=O)Nc1ccc3c(c1)C(=O)OC31c3ccc(O)cc3Oc3cc(O)ccc31)=C2c1ccccc1
InChIInChI=1S/C52H53N3O8S/c1-33(34-15-10-7-11-16-34)51-28-27-45(55-64(53,60)61)44(51)29-36(49(51)35-17-12-8-13-18-35)19-9-5-3-2-4-6-14-20-48(58)54-37-21-24-41-40(30-37)50(59)63-52(41)42-25-22-38(56)31-46(42)62-47-32-39(57)23-26-43(47)52/h7-8,10-13,15-18,21-26,30-32,44-45,55-57H,1-6,9,14,19-20,27-29H2,(H,54,58)(H2,53,60,61)/t44-,45-,51-/m0/s1
InChIKeyCXVIXELBRGYJOW-OCTREFHSSA-N
MW880.08 g/mol
LogP10.24
Rot. Bonds16

About 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)decanamide

10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)decanamide (PubChem CID 155539745) has the molecular formula C52H53N3O8S and a molecular weight of 880.08 g/mol. Its IUPAC name is 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)decanamide.

Molecular Properties

Compound Name10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)decanamide
PubChem CID155539745
Molecular FormulaC52H53N3O8S
Molecular Weight880.08 g/mol
Exact Mass879.36
IUPAC Name10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)decanamide
SMILESC=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)[C@@H]1CC(CCCCCCCCCC(=O)Nc1ccc3c(c1)C(=O)OC31c3ccc(O)cc3Oc3cc(O)ccc31)=C2c1ccccc1
InChIInChI=1S/C52H53N3O8S/c1-33(34-15-10-7-11-16-34)51-28-27-45(55-64(53,60)61)44(51)29-36(49(51)35-17-12-8-13-18-35)19-9-5-3-2-4-6-14-20-48(58)54-37-21-24-41-40(30-37)50(59)63-52(41)42-25-22-38(56)31-46(42)62-47-32-39(57)23-26-43(47)52/h7-8,10-13,15-18,21-26,30-32,44-45,55-57H,1-6,9,14,19-20,27-29H2,(H,54,58)(H2,53,60,61)/t44-,45-,51-/m0/s1
InChIKeyCXVIXELBRGYJOW-OCTREFHSSA-N
XLogP10.24
TPSA177.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.08
LogP ≤ 510.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)decanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)decanamide?
The IUPAC name of 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)decanamide (CID 155539745) is 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)decanamide.
What is the SMILES notation for 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)decanamide?
The canonical SMILES for 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)decanamide is C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)[C@@H]1CC(CCCCCCCCCC(=O)Nc1ccc3c(c1)C(=O)OC31c3ccc(O)cc3Oc3cc(O)ccc31)=C2c1ccccc1.
What is the InChIKey of 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)decanamide?
The InChIKey is CXVIXELBRGYJOW-OCTREFHSSA-N. The full InChI is InChI=1S/C52H53N3O8S/c1-33(34-15-10-7-11-16-34)51-28-27-45(55-64(53,60)61)44(51)29-36(49(51)35-17-12-8-13-18-35)19-9-5-3-2-4-6-14-20-48(58)54-37-21-24-41-40(30-37)50(59)63-52(41)42-25-22-38(56)31-46(42)62-47-32-39(57)23-26-43(47)52/h7-8,10-13,15-18,21-26,30-32,44-45,55-57H,1-6,9,14,19-20,27-29H2,(H,54,58)(H2,53,60,61)/t44-,45-,51-/m0/s1.
What are the key properties of 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)decanamide?
10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)decanamide has a molecular weight of 880.08 g/mol, XLogP of 10.24, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)decanamide is sourced from PubChem (CID 155539745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).