8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C44H51N3O4S — CID 6725540

IUPAC8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)CC1
InChIInChI=1S/C44H51N3O4S/c1-30-9-8-19-42(2)37(18-20-44(42,51)28-46-23-21-43(22-24-46)41(50)45-29-47(43)33-11-4-3-5-12-33)35-17-15-31(25-34(48)16-14-30)26-36(35)40(49)39-27-32-10-6-7-13-38(32)52-39/h3-7,9-13,15,17,26-27,34,37,48,51H,8,14,16,18-25,28-29H2,1-2H3,(H,45,50)/t34-,37-,42-,44+/m0/s1
InChIKeyXNKZSJGSFSQXOW-CJWDMHSDSA-N
MW717.98 g/mol
LogP7.60
Rot. Bonds5

About 8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 6725540) has the molecular formula C44H51N3O4S and a molecular weight of 717.98 g/mol. Its IUPAC name is 8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID6725540
Molecular FormulaC44H51N3O4S
Molecular Weight717.98 g/mol
Exact Mass717.36
IUPAC Name8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)CC1
InChIInChI=1S/C44H51N3O4S/c1-30-9-8-19-42(2)37(18-20-44(42,51)28-46-23-21-43(22-24-46)41(50)45-29-47(43)33-11-4-3-5-12-33)35-17-15-31(25-34(48)16-14-30)26-36(35)40(49)39-27-32-10-6-7-13-38(32)52-39/h3-7,9-13,15,17,26-27,34,37,48,51H,8,14,16,18-25,28-29H2,1-2H3,(H,45,50)/t34-,37-,42-,44+/m0/s1
InChIKeyXNKZSJGSFSQXOW-CJWDMHSDSA-N
XLogP7.60
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.98
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 6725540) is 8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccc(cc2C(=O)c2cc3ccccc3s2)C[C@@H](O)CC1.
What is the InChIKey of 8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is XNKZSJGSFSQXOW-CJWDMHSDSA-N. The full InChI is InChI=1S/C44H51N3O4S/c1-30-9-8-19-42(2)37(18-20-44(42,51)28-46-23-21-43(22-24-46)41(50)45-29-47(43)33-11-4-3-5-12-33)35-17-15-31(25-34(48)16-14-30)26-36(35)40(49)39-27-32-10-6-7-13-38(32)52-39/h3-7,9-13,15,17,26-27,34,37,48,51H,8,14,16,18-25,28-29H2,1-2H3,(H,45,50)/t34-,37-,42-,44+/m0/s1.
What are the key properties of 8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 717.98 g/mol, XLogP of 7.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2S,5S,6S,13S)-17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 6725540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).