methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate

C35H42O5S2 — CID 134878313

IUPACmethyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CCC(Sc4ccccc4)=C4CC(Sc5ccccc5)O[C@H](C[C@H]21)[C@@]43COC(C)=O
InChIInChI=1S/C35H42O5S2/c1-23(36)39-22-35-26-20-31(42-25-14-9-6-10-15-25)40-30(35)21-29-33(2,18-11-19-34(29,3)32(37)38-4)28(35)17-16-27(26)41-24-12-7-5-8-13-24/h5-10,12-15,28-31H,11,16-22H2,1-4H3/t28-,29-,30-,31?,33-,34+,35+/m1/s1
InChIKeyRZSQEUZOVOJFRC-GSVMYECNSA-N
MW606.85 g/mol
LogP8.29
Rot. Bonds7

About methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate

methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate (PubChem CID 134878313) has the molecular formula C35H42O5S2 and a molecular weight of 606.85 g/mol. Its IUPAC name is methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate
PubChem CID134878313
Molecular FormulaC35H42O5S2
Molecular Weight606.85 g/mol
Exact Mass606.25
IUPAC Namemethyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CCC(Sc4ccccc4)=C4CC(Sc5ccccc5)O[C@H](C[C@H]21)[C@@]43COC(C)=O
InChIInChI=1S/C35H42O5S2/c1-23(36)39-22-35-26-20-31(42-25-14-9-6-10-15-25)40-30(35)21-29-33(2,18-11-19-34(29,3)32(37)38-4)28(35)17-16-27(26)41-24-12-7-5-8-13-24/h5-10,12-15,28-31H,11,16-22H2,1-4H3/t28-,29-,30-,31?,33-,34+,35+/m1/s1
InChIKeyRZSQEUZOVOJFRC-GSVMYECNSA-N
XLogP8.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate?
The IUPAC name of methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate (CID 134878313) is methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate?
The canonical SMILES for methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate is COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CCC(Sc4ccccc4)=C4CC(Sc5ccccc5)O[C@H](C[C@H]21)[C@@]43COC(C)=O.
What is the InChIKey of methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate?
The InChIKey is RZSQEUZOVOJFRC-GSVMYECNSA-N. The full InChI is InChI=1S/C35H42O5S2/c1-23(36)39-22-35-26-20-31(42-25-14-9-6-10-15-25)40-30(35)21-29-33(2,18-11-19-34(29,3)32(37)38-4)28(35)17-16-27(26)41-24-12-7-5-8-13-24/h5-10,12-15,28-31H,11,16-22H2,1-4H3/t28-,29-,30-,31?,33-,34+,35+/m1/s1.
What are the key properties of methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate?
methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate has a molecular weight of 606.85 g/mol, XLogP of 8.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate is sourced from PubChem (CID 134878313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).