(14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one

C32H39N7O5S — CID 139400077

IUPAC(14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one
SMILESCC1(C)C[C@@H]2CCCNc3nc(ccc3O)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3N1C2
InChIInChI=1S/C32H39N7O5S/c1-30(2)18-20-4-3-15-33-27-22(40)6-8-26(35-27)45(42,43)37-29(41)21-5-7-24(34-28(21)38(30)19-20)39-16-9-25(36-39)44-17-10-23-31(11-12-31)32(23)13-14-32/h5-9,16,20,23,40H,3-4,10-15,17-19H2,1-2H3,(H,33,35)(H,37,41)/t20-/m0/s1
InChIKeyCPKOXXVZDLUCSW-FQEVSTJZSA-N
MW633.78 g/mol
LogP4.26
Rot. Bonds5

About (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one

(14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one (PubChem CID 139400077) has the molecular formula C32H39N7O5S and a molecular weight of 633.78 g/mol. Its IUPAC name is (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one.

Molecular Properties

Compound Name(14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one
PubChem CID139400077
Molecular FormulaC32H39N7O5S
Molecular Weight633.78 g/mol
Exact Mass633.27
IUPAC Name(14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one
SMILESCC1(C)C[C@@H]2CCCNc3nc(ccc3O)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3N1C2
InChIInChI=1S/C32H39N7O5S/c1-30(2)18-20-4-3-15-33-27-22(40)6-8-26(35-27)45(42,43)37-29(41)21-5-7-24(34-28(21)38(30)19-20)39-16-9-25(36-39)44-17-10-23-31(11-12-31)32(23)13-14-32/h5-9,16,20,23,40H,3-4,10-15,17-19H2,1-2H3,(H,33,35)(H,37,41)/t20-/m0/s1
InChIKeyCPKOXXVZDLUCSW-FQEVSTJZSA-N
XLogP4.26
TPSA151.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?
The IUPAC name of (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one (CID 139400077) is (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one.
What is the SMILES notation for (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?
The canonical SMILES for (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one is CC1(C)C[C@@H]2CCCNc3nc(ccc3O)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3N1C2.
What is the InChIKey of (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?
The InChIKey is CPKOXXVZDLUCSW-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H39N7O5S/c1-30(2)18-20-4-3-15-33-27-22(40)6-8-26(35-27)45(42,43)37-29(41)21-5-7-24(34-28(21)38(30)19-20)39-16-9-25(36-39)44-17-10-23-31(11-12-31)32(23)13-14-32/h5-9,16,20,23,40H,3-4,10-15,17-19H2,1-2H3,(H,33,35)(H,37,41)/t20-/m0/s1.
What are the key properties of (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?
(14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one has a molecular weight of 633.78 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-20-hydroxy-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one is sourced from PubChem (CID 139400077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).