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

C30H40O6S — CID 134937516

IUPACmethyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-14-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(OC)O[C@H](C[C@H]21)[C@@]43COC(C)=O
InChIInChI=1S/C30H40O6S/c1-19(31)35-18-30-21-16-26(33-4)36-25(30)17-24-28(2,14-9-15-29(24,3)27(32)34-5)23(30)13-12-22(21)37-20-10-7-6-8-11-20/h6-8,10-11,23-26H,9,12-18H2,1-5H3/t23-,24-,25-,26?,28-,29+,30+/m1/s1
InChIKeyCWDGDGKTZUZOQE-OCIBACOVSA-N
MW528.71 g/mol
LogP6.14
Rot. Bonds6

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

methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-14-phenylsulfanyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate (PubChem CID 134937516) has the molecular formula C30H40O6S and a molecular weight of 528.71 g/mol. Its IUPAC name is methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-14-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)-11-methoxy-2,6-dimethyl-14-phenylsulfanyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate
PubChem CID134937516
Molecular FormulaC30H40O6S
Molecular Weight528.71 g/mol
Exact Mass528.25
IUPAC Namemethyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-14-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(OC)O[C@H](C[C@H]21)[C@@]43COC(C)=O
InChIInChI=1S/C30H40O6S/c1-19(31)35-18-30-21-16-26(33-4)36-25(30)17-24-28(2,14-9-15-29(24,3)27(32)34-5)23(30)13-12-22(21)37-20-10-7-6-8-11-20/h6-8,10-11,23-26H,9,12-18H2,1-5H3/t23-,24-,25-,26?,28-,29+,30+/m1/s1
InChIKeyCWDGDGKTZUZOQE-OCIBACOVSA-N
XLogP6.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.71
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[2-[(4aR,6aS,7R,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one
CID 145979194
[(4aS,6aS,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate
CID 361327
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
[(4aS,6aS,10aR,10bS)-3,3,6a-trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl] acetate
CID 134925026
(3,3,6a-Trimethyl-8-oxo-9-phenylsulfanyl-1,4a,5,6,7,10,10a,10b-octahydronaphtho[2,1-d][1,3]dioxin-9-yl) acetate
CID 494427
4-[2-(3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl)-1-phenylsulfanylethyl]-2H-furan-5-one
CID 20592949
8a-[(Acetyloxy)methyl]-5-(1,3-dioxolan-2-yl)-3,4-dimethyl-8-[(phenylsulfanyl)methyl]octahydro-1(1H)-naphthalenyl acetate
CID 553318
4-[2-[(4aR,6aR,7S,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-phenylsulfanylethyl]-2H-furan-5-one
CID 59070290
1-[(10R,13R,14R)-12-hydroxy-3-(4-hydroxy-5,6-dimethyl-3-phenylsulfanyloxan-2-yl)oxy-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 117754752
(1R,4S,5R,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 10972558
(1R,4S,5S,8R,9R,12R)-5,9-dimethyl-4-[2-(oxan-2-yloxy)ethyl]-9-(phenylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 11005010
[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate
CID 11387981

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-14-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)-11-methoxy-2,6-dimethyl-14-phenylsulfanyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate (CID 134937516) is methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-14-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)-11-methoxy-2,6-dimethyl-14-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)-11-methoxy-2,6-dimethyl-14-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(OC)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)-11-methoxy-2,6-dimethyl-14-phenylsulfanyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate?
The InChIKey is CWDGDGKTZUZOQE-OCIBACOVSA-N. The full InChI is InChI=1S/C30H40O6S/c1-19(31)35-18-30-21-16-26(33-4)36-25(30)17-24-28(2,14-9-15-29(24,3)27(32)34-5)23(30)13-12-22(21)37-20-10-7-6-8-11-20/h6-8,10-11,23-26H,9,12-18H2,1-5H3/t23-,24-,25-,26?,28-,29+,30+/m1/s1.
What are the key properties of methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-14-phenylsulfanyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate?
methyl (1R,2R,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-14-phenylsulfanyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate has a molecular weight of 528.71 g/mol, XLogP of 6.14, 6 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)-11-methoxy-2,6-dimethyl-14-phenylsulfanyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-ene-6-carboxylate is sourced from PubChem (CID 134937516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).