[(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

C45H73NO8S2 — CID 89399476

IUPAC[(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
SMILESCCC(C)C(=O)OC1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3CC(OC(=O)OCCCCCCCCCCCCNC(=O)CCCCC4CCSS4)CC(=O)O3)[C@@H]21
InChIInChI=1S/C45H73NO8S2/c1-5-33(3)44(49)54-40-29-32(2)28-35-21-20-34(4)39(43(35)40)23-22-36-30-37(31-42(48)52-36)53-45(50)51-26-17-13-11-9-7-6-8-10-12-16-25-46-41(47)19-15-14-18-38-24-27-55-56-38/h20-21,28,32-34,36-40,43H,5-19,22-27,29-31H2,1-4H3,(H,46,47)/t32-,33?,34+,36+,37?,38?,39+,40?,43-/m1/s1
InChIKeyHJFRFZMHGJSAHQ-BUYQETQSSA-N
MW820.21 g/mol
LogP11.09
Rot. Bonds25

About [(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

[(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 (PubChem CID 89399476) has the molecular formula C45H73NO8S2 and a molecular weight of 820.21 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID89399476
Molecular FormulaC45H73NO8S2
Molecular Weight820.21 g/mol
Exact Mass819.48
IUPAC Name[(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
SMILESCCC(C)C(=O)OC1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3CC(OC(=O)OCCCCCCCCCCCCNC(=O)CCCCC4CCSS4)CC(=O)O3)[C@@H]21
InChIInChI=1S/C45H73NO8S2/c1-5-33(3)44(49)54-40-29-32(2)28-35-21-20-34(4)39(43(35)40)23-22-36-30-37(31-42(48)52-36)53-45(50)51-26-17-13-11-9-7-6-8-10-12-16-25-46-41(47)19-15-14-18-38-24-27-55-56-38/h20-21,28,32-34,36-40,43H,5-19,22-27,29-31H2,1-4H3,(H,46,47)/t32-,33?,34+,36+,37?,38?,39+,40?,43-/m1/s1
InChIKeyHJFRFZMHGJSAHQ-BUYQETQSSA-N
XLogP11.09
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.21
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(C)C(=O)OC1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3CC(OC(=O)OCCCCCCCCCCCCNC(=O)CCCCC4CCSS4)CC(=O)O3)[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is HJFRFZMHGJSAHQ-BUYQETQSSA-N. The full InChI is InChI=1S/C45H73NO8S2/c1-5-33(3)44(49)54-40-29-32(2)28-35-21-20-34(4)39(43(35)40)23-22-36-30-37(31-42(48)52-36)53-45(50)51-26-17-13-11-9-7-6-8-10-12-16-25-46-41(47)19-15-14-18-38-24-27-55-56-38/h20-21,28,32-34,36-40,43H,5-19,22-27,29-31H2,1-4H3,(H,46,47)/t32-,33?,34+,36+,37?,38?,39+,40?,43-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 820.21 g/mol, XLogP of 11.09, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 89399476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).