[(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

C45H73NO13S2 — CID 89399459

About [(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

[(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 (PubChem CID 89399459) has the molecular formula C45H73NO13S2 and a molecular weight of 900.21 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 89399459
• Molecular Formula: C45H73NO13S2
• Molecular Weight: 900.21 g/mol
• Exact Mass: 899.45
• IUPAC Name: [(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
• SMILES: CCC(C)C(=O)O[C@@H]1CC(C)C=C2C=C[C@H](C)[C@H](CCC3CC(OC(=O)OCCOCCOCCOCCOCCOCCNC(=O)CCCCC4CCSS4)CC(=O)O3)[C@@H]21
• InChI: InChI=1S/C45H73NO13S2/c1-5-33(3)44(49)59-40-29-32(2)28-35-11-10-34(4)39(43(35)40)13-12-36-30-37(31-42(48)57-36)58-45(50)56-26-25-55-24-23-54-22-21-53-20-19-52-18-17-51-16-15-46-41(47)9-7-6-8-38-14-27-60-61-38/h10-11,28,32-34,36-40,43H,5-9,12-27,29-31H2,1-4H3,(H,46,47)/t32?,33?,34-,36?,37?,38?,39-,40+,43+/m0/s1
• InChIKey: XZSSGAIRXOEPRF-YNSAYEOMSA-N
• XLogP: 7.27
• TPSA: 163.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.21
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CCC(C)C(=O)O[C@@H]1CC(C)C=C2C=C[C@H](C)[C@H](CCC3CC(OC(=O)OCCOCCOCCOCCOCCOCCNC(=O)CCCCC4CCSS4)CC(=O)O3)[C@@H]21.

What is the InChIKey of [(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?

The InChIKey is XZSSGAIRXOEPRF-YNSAYEOMSA-N. The full InChI is InChI=1S/C45H73NO13S2/c1-5-33(3)44(49)59-40-29-32(2)28-35-11-10-34(4)39(43(35)40)13-12-36-30-37(31-42(48)57-36)58-45(50)56-26-25-55-24-23-54-22-21-53-20-19-52-18-17-51-16-15-46-41(47)9-7-6-8-38-14-27-60-61-38/h10-11,28,32-34,36-40,43H,5-9,12-27,29-31H2,1-4H3,(H,46,47)/t32?,33?,34-,36?,37?,38?,39-,40+,43+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 900.21 g/mol, XLogP of 7.27, 30 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 89399459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).