[8-[2-[4-[[10-(dithiolan-3-yl)-6-oxodecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;[8-[2-[4-[[12-(dithiolan-3-yl)-8-oxododecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C78H122N2O14S4 — CID 158880512

IUPAC[8-[2-[4-[[10-(dithiolan-3-yl)-6-oxodecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;[8-[2-[4-[[12-(dithiolan-3-yl)-8-oxododecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)NCCCCCC(=O)CCCCC4CCSS4)CC(=O)O3)C21.CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)NCCCCCCCC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C40H63NO7S2.C38H59NO7S2/c1-5-28(3)39(44)48-36-24-27(2)23-30-17-16-29(4)35(38(30)36)19-18-32-25-33(26-37(43)46-32)47-40(45)41-21-12-8-6-7-9-13-31(42)14-10-11-15-34-20-22-49-50-34;1-5-26(3)37(42)46-34-22-25(2)21-28-15-14-27(4)33(36(28)34)17-16-30-23-31(24-35(41)44-30)45-38(43)39-19-10-6-7-11-29(40)12-8-9-13-32-18-20-47-48-32/h16-17,23,27-29,32-36,38H,5-15,18-22,24-26H2,1-4H3,(H,41,45);14-15,21,25-27,30-34,36H,5-13,16-20,22-24H2,1-4H3,(H,39,43)
InChIKeyJCYWYGQKHXBTEY-UHFFFAOYSA-N
MW1440.10 g/mol
LogP18.33
Rot. Bonds38

About [8-[2-[4-[[10-(dithiolan-3-yl)-6-oxodecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;[8-[2-[4-[[12-(dithiolan-3-yl)-8-oxododecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[8-[2-[4-[[10-(dithiolan-3-yl)-6-oxodecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;[8-[2-[4-[[12-(dithiolan-3-yl)-8-oxododecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 158880512) has the molecular formula C78H122N2O14S4 and a molecular weight of 1440.10 g/mol. Its IUPAC name is [8-[2-[4-[[10-(dithiolan-3-yl)-6-oxodecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;[8-[2-[4-[[12-(dithiolan-3-yl)-8-oxododecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[8-[2-[4-[[10-(dithiolan-3-yl)-6-oxodecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;[8-[2-[4-[[12-(dithiolan-3-yl)-8-oxododecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID158880512
Molecular FormulaC78H122N2O14S4
Molecular Weight1440.10 g/mol
Exact Mass1438.78
IUPAC Name[8-[2-[4-[[10-(dithiolan-3-yl)-6-oxodecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;[8-[2-[4-[[12-(dithiolan-3-yl)-8-oxododecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)NCCCCCC(=O)CCCCC4CCSS4)CC(=O)O3)C21.CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)NCCCCCCCC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C40H63NO7S2.C38H59NO7S2/c1-5-28(3)39(44)48-36-24-27(2)23-30-17-16-29(4)35(38(30)36)19-18-32-25-33(26-37(43)46-32)47-40(45)41-21-12-8-6-7-9-13-31(42)14-10-11-15-34-20-22-49-50-34;1-5-26(3)37(42)46-34-22-25(2)21-28-15-14-27(4)33(36(28)34)17-16-30-23-31(24-35(41)44-30)45-38(43)39-19-10-6-7-11-29(40)12-8-9-13-32-18-20-47-48-32/h16-17,23,27-29,32-36,38H,5-15,18-22,24-26H2,1-4H3,(H,41,45);14-15,21,25-27,30-34,36H,5-13,16-20,22-24H2,1-4H3,(H,39,43)
InChIKeyJCYWYGQKHXBTEY-UHFFFAOYSA-N
XLogP18.33
TPSA216.00 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001440.10
LogP ≤ 518.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze [8-[2-[4-[[10-(dithiolan-3-yl)-6-oxodecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;[8-[2-[4-[[12-(dithiolan-3-yl)-8-oxododecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate with MolForge

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Related Compounds

[8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 159273072
[8-[2-[4-[2-[2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 71511218
[(3S,7S,8S,8aS)-8-[2-[(2S)-4-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 89399476
[(1R,7S,8S,8aS)-8-[2-[4-[2-[2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 89399459
[8-[2-[4-(12-methoxydodecylcarbamoyloxy)-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 144519346
[8-[2-[4-[4-[6,8-bis(sulfanyl)octanoylamino]butylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 144519365
[3,7-dimethyl-8-[2-(6-oxo-4-propan-2-yloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 58846981
[3,7-dimethyl-8-[2-(6-oxo-4-trimethylsilyloxyoxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 10227471
[(1S,3R,7S,8S)-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 171114659
[(1R,3S,7S,8S)-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 59639259
zinc [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 56966303
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate;hydrobromide
CID 75202806

Frequently Asked Questions

What is the IUPAC name of [8-[2-[4-[[10-(dithiolan-3-yl)-6-oxodecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;[8-[2-[4-[[12-(dithiolan-3-yl)-8-oxododecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [8-[2-[4-[[10-(dithiolan-3-yl)-6-oxodecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;[8-[2-[4-[[12-(dithiolan-3-yl)-8-oxododecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 158880512) is [8-[2-[4-[[10-(dithiolan-3-yl)-6-oxodecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;[8-[2-[4-[[12-(dithiolan-3-yl)-8-oxododecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [8-[2-[4-[[10-(dithiolan-3-yl)-6-oxodecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;[8-[2-[4-[[12-(dithiolan-3-yl)-8-oxododecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [8-[2-[4-[[10-(dithiolan-3-yl)-6-oxodecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;[8-[2-[4-[[12-(dithiolan-3-yl)-8-oxododecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)NCCCCCC(=O)CCCCC4CCSS4)CC(=O)O3)C21.CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)NCCCCCCCC(=O)CCCCC4CCSS4)CC(=O)O3)C21.
What is the InChIKey of [8-[2-[4-[[10-(dithiolan-3-yl)-6-oxodecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;[8-[2-[4-[[12-(dithiolan-3-yl)-8-oxododecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is JCYWYGQKHXBTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H63NO7S2.C38H59NO7S2/c1-5-28(3)39(44)48-36-24-27(2)23-30-17-16-29(4)35(38(30)36)19-18-32-25-33(26-37(43)46-32)47-40(45)41-21-12-8-6-7-9-13-31(42)14-10-11-15-34-20-22-49-50-34;1-5-26(3)37(42)46-34-22-25(2)21-28-15-14-27(4)33(36(28)34)17-16-30-23-31(24-35(41)44-30)45-38(43)39-19-10-6-7-11-29(40)12-8-9-13-32-18-20-47-48-32/h16-17,23,27-29,32-36,38H,5-15,18-22,24-26H2,1-4H3,(H,41,45);14-15,21,25-27,30-34,36H,5-13,16-20,22-24H2,1-4H3,(H,39,43).
What are the key properties of [8-[2-[4-[[10-(dithiolan-3-yl)-6-oxodecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;[8-[2-[4-[[12-(dithiolan-3-yl)-8-oxododecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[8-[2-[4-[[10-(dithiolan-3-yl)-6-oxodecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;[8-[2-[4-[[12-(dithiolan-3-yl)-8-oxododecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 1440.10 g/mol, XLogP of 18.33, 38 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[4-[[10-(dithiolan-3-yl)-6-oxodecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate;[8-[2-[4-[[12-(dithiolan-3-yl)-8-oxododecyl]carbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 158880512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).