2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate

C40H29N3O7S — CID 88904964

IUPAC2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate
SMILESO=C(NCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)OC1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C40H29N3O7S/c44-27-12-15-32-35(21-27)48-36-22-28(45)13-16-33(36)40(32)31-14-11-26(20-30(31)37(46)50-40)43-38(51)41-17-18-42-39(47)49-34-19-25-7-2-1-5-23(25)9-10-24-6-3-4-8-29(24)34/h1-8,11-16,20-22,34,44-45H,17-19H2,(H,42,47)(H2,41,43,51)
InChIKeyKXTWQCCPUAEZJU-UHFFFAOYSA-N
MW695.75 g/mol
LogP6.38
Rot. Bonds5

About 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate

2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate (PubChem CID 88904964) has the molecular formula C40H29N3O7S and a molecular weight of 695.75 g/mol. Its IUPAC name is 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Name2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate
PubChem CID88904964
Molecular FormulaC40H29N3O7S
Molecular Weight695.75 g/mol
Exact Mass695.17
IUPAC Name2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate
SMILESO=C(NCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)OC1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C40H29N3O7S/c44-27-12-15-32-35(21-27)48-36-22-28(45)13-16-33(36)40(32)31-14-11-26(20-30(31)37(46)50-40)43-38(51)41-17-18-42-39(47)49-34-19-25-7-2-1-5-23(25)9-10-24-6-3-4-8-29(24)34/h1-8,11-16,20-22,34,44-45H,17-19H2,(H,42,47)(H2,41,43,51)
InChIKeyKXTWQCCPUAEZJU-UHFFFAOYSA-N
XLogP6.38
TPSA138.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.75
LogP ≤ 56.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate?
The IUPAC name of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate (CID 88904964) is 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate?
The canonical SMILES for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate is O=C(NCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)OC1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate?
The InChIKey is KXTWQCCPUAEZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N3O7S/c44-27-12-15-32-35(21-27)48-36-22-28(45)13-16-33(36)40(32)31-14-11-26(20-30(31)37(46)50-40)43-38(51)41-17-18-42-39(47)49-34-19-25-7-2-1-5-23(25)9-10-24-6-3-4-8-29(24)34/h1-8,11-16,20-22,34,44-45H,17-19H2,(H,42,47)(H2,41,43,51).
What are the key properties of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate?
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate has a molecular weight of 695.75 g/mol, XLogP of 6.38, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 88904964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).