(14S)-8-[3-[2-dispiro[2.0.24.13]heptan-7-yl-2,2-bis(sulfanyl)ethoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-20-sulfanyl-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

C32H39N7O4S4 — CID 139400218

IUPAC(14S)-8-[3-[2-dispiro[2.0.24.13]heptan-7-yl-2,2-bis(sulfanyl)ethoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-20-sulfanyl-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(ccc3S)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC(S)(S)C5C6(CC6)C56CC6)n4)nc3N1C2
InChIInChI=1S/C32H39N7O4S4/c1-29(2)16-19-4-3-14-33-25-21(44)6-8-24(35-25)47(41,42)37-27(40)20-5-7-22(34-26(20)38(29)17-19)39-15-9-23(36-39)43-18-32(45,46)28-30(10-11-30)31(28)12-13-31/h5-9,15,19,28,44-46H,3-4,10-14,16-18H2,1-2H3,(H,33,35)(H,37,40)/t19-/m0/s1
InChIKeyJZGSPCOJJZZQSR-IBGZPJMESA-N
MW713.98 g/mol
LogP5.01
Rot. Bonds5

About (14S)-8-[3-[2-dispiro[2.0.24.13]heptan-7-yl-2,2-bis(sulfanyl)ethoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-20-sulfanyl-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-yl-2,2-bis(sulfanyl)ethoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-20-sulfanyl-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 139400218) has the molecular formula C32H39N7O4S4 and a molecular weight of 713.98 g/mol. Its IUPAC name is (14S)-8-[3-[2-dispiro[2.0.24.13]heptan-7-yl-2,2-bis(sulfanyl)ethoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-20-sulfanyl-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-yl-2,2-bis(sulfanyl)ethoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-20-sulfanyl-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 CID139400218
Molecular FormulaC32H39N7O4S4
Molecular Weight713.98 g/mol
Exact Mass713.19
IUPAC Name(14S)-8-[3-[2-dispiro[2.0.24.13]heptan-7-yl-2,2-bis(sulfanyl)ethoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-20-sulfanyl-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(ccc3S)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC(S)(S)C5C6(CC6)C56CC6)n4)nc3N1C2
InChIInChI=1S/C32H39N7O4S4/c1-29(2)16-19-4-3-14-33-25-21(44)6-8-24(35-25)47(41,42)37-27(40)20-5-7-22(34-26(20)38(29)17-19)39-15-9-23(36-39)43-18-32(45,46)28-30(10-11-30)31(28)12-13-31/h5-9,15,19,28,44-46H,3-4,10-14,16-18H2,1-2H3,(H,33,35)(H,37,40)/t19-/m0/s1
InChIKeyJZGSPCOJJZZQSR-IBGZPJMESA-N
XLogP5.01
TPSA131.34 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.98
LogP ≤ 55.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (14S)-8-[3-[2-dispiro[2.0.24.13]heptan-7-yl-2,2-bis(sulfanyl)ethoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-20-sulfanyl-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-yl-2,2-bis(sulfanyl)ethoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-20-sulfanyl-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 139400218) is (14S)-8-[3-[2-dispiro[2.0.24.13]heptan-7-yl-2,2-bis(sulfanyl)ethoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-20-sulfanyl-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-yl-2,2-bis(sulfanyl)ethoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-20-sulfanyl-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-yl-2,2-bis(sulfanyl)ethoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-20-sulfanyl-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(ccc3S)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCC(S)(S)C5C6(CC6)C56CC6)n4)nc3N1C2.
What is the InChIKey of (14S)-8-[3-[2-dispiro[2.0.24.13]heptan-7-yl-2,2-bis(sulfanyl)ethoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-20-sulfanyl-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 JZGSPCOJJZZQSR-IBGZPJMESA-N. The full InChI is InChI=1S/C32H39N7O4S4/c1-29(2)16-19-4-3-14-33-25-21(44)6-8-24(35-25)47(41,42)37-27(40)20-5-7-22(34-26(20)38(29)17-19)39-15-9-23(36-39)43-18-32(45,46)28-30(10-11-30)31(28)12-13-31/h5-9,15,19,28,44-46H,3-4,10-14,16-18H2,1-2H3,(H,33,35)(H,37,40)/t19-/m0/s1.
What are the key properties of (14S)-8-[3-[2-dispiro[2.0.24.13]heptan-7-yl-2,2-bis(sulfanyl)ethoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-20-sulfanyl-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-yl-2,2-bis(sulfanyl)ethoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-20-sulfanyl-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 713.98 g/mol, XLogP of 5.01, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[3-[2-dispiro[2.0.24.13]heptan-7-yl-2,2-bis(sulfanyl)ethoxy]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-20-sulfanyl-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 139400218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).