2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene

C108H108O6S3 — CID 157060566

IUPAC2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
SMILESCCC(C#Cc1c2cc3ccccc3cc2c(C#CC(CC)(CC)OC)c2cc3sccc3cc12)(CC)OC.COC(C#Cc1c2cc3ccccc3cc2c(C#CC(OC)(C(C)C)C(C)C)c2cc3sccc3cc12)(C(C)C)C(C)C.COC(C)(C)C#Cc1c2cc3ccccc3cc2c(C#CC(C)(C)OC)c2cc3sccc3cc12
InChIInChI=1S/C40H44O2S.C36H36O2S.C32H28O2S/c1-25(2)39(41-9,26(3)4)18-15-32-34-21-29-13-11-12-14-30(29)22-35(34)33(16-19-40(42-10,27(5)6)28(7)8)37-24-38-31(17-20-43-38)23-36(32)37;1-7-35(8-2,37-5)18-15-28-30-21-25-13-11-12-14-26(25)22-31(30)29(16-19-36(9-3,10-4)38-6)33-24-34-27(17-20-39-34)23-32(28)33;1-31(2,33-5)14-11-24-26-17-21-9-7-8-10-22(21)18-27(26)25(12-15-32(3,4)34-6)29-20-30-23(13-16-35-30)19-28(24)29/h11-14,17,20-28H,1-10H3;11-14,17,20-24H,7-10H2,1-6H3;7-10,13,16-20H,1-6H3
InChIKeyABHBLJKDAJWNJO-UHFFFAOYSA-N
MW1598.25 g/mol
LogP27.85
Rot. Bonds14

About 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene

2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene (PubChem CID 157060566) has the molecular formula C108H108O6S3 and a molecular weight of 1598.25 g/mol. Its IUPAC name is 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
PubChem CID157060566
Molecular FormulaC108H108O6S3
Molecular Weight1598.25 g/mol
Exact Mass1596.73
IUPAC Name2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
SMILESCCC(C#Cc1c2cc3ccccc3cc2c(C#CC(CC)(CC)OC)c2cc3sccc3cc12)(CC)OC.COC(C#Cc1c2cc3ccccc3cc2c(C#CC(OC)(C(C)C)C(C)C)c2cc3sccc3cc12)(C(C)C)C(C)C.COC(C)(C)C#Cc1c2cc3ccccc3cc2c(C#CC(C)(C)OC)c2cc3sccc3cc12
InChIInChI=1S/C40H44O2S.C36H36O2S.C32H28O2S/c1-25(2)39(41-9,26(3)4)18-15-32-34-21-29-13-11-12-14-30(29)22-35(34)33(16-19-40(42-10,27(5)6)28(7)8)37-24-38-31(17-20-43-38)23-36(32)37;1-7-35(8-2,37-5)18-15-28-30-21-25-13-11-12-14-26(25)22-31(30)29(16-19-36(9-3,10-4)38-6)33-24-34-27(17-20-39-34)23-32(28)33;1-31(2,33-5)14-11-24-26-17-21-9-7-8-10-22(21)18-27(26)25(12-15-32(3,4)34-6)29-20-30-23(13-16-35-30)19-28(24)29/h11-14,17,20-28H,1-10H3;11-14,17,20-24H,7-10H2,1-6H3;7-10,13,16-20H,1-6H3
InChIKeyABHBLJKDAJWNJO-UHFFFAOYSA-N
XLogP27.85
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001598.25
LogP ≤ 527.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
The IUPAC name of 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene (CID 157060566) is 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
The canonical SMILES for 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene is CCC(C#Cc1c2cc3ccccc3cc2c(C#CC(CC)(CC)OC)c2cc3sccc3cc12)(CC)OC.COC(C#Cc1c2cc3ccccc3cc2c(C#CC(OC)(C(C)C)C(C)C)c2cc3sccc3cc12)(C(C)C)C(C)C.COC(C)(C)C#Cc1c2cc3ccccc3cc2c(C#CC(C)(C)OC)c2cc3sccc3cc12.
What is the InChIKey of 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
The InChIKey is ABHBLJKDAJWNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O2S.C36H36O2S.C32H28O2S/c1-25(2)39(41-9,26(3)4)18-15-32-34-21-29-13-11-12-14-30(29)22-35(34)33(16-19-40(42-10,27(5)6)28(7)8)37-24-38-31(17-20-43-38)23-36(32)37;1-7-35(8-2,37-5)18-15-28-30-21-25-13-11-12-14-26(25)22-31(30)29(16-19-36(9-3,10-4)38-6)33-24-34-27(17-20-39-34)23-32(28)33;1-31(2,33-5)14-11-24-26-17-21-9-7-8-10-22(21)18-27(26)25(12-15-32(3,4)34-6)29-20-30-23(13-16-35-30)19-28(24)29/h11-14,17,20-28H,1-10H3;11-14,17,20-24H,7-10H2,1-6H3;7-10,13,16-20H,1-6H3.
What are the key properties of 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene has a molecular weight of 1598.25 g/mol, XLogP of 27.85, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-3-methylbut-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene;2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 157060566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).