[(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C30H44O7S — CID 57164139

IUPAC[(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](S(=O)(=O)c2ccccc2)C[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C30H44O7S/c1-5-30(3,4)29(33)37-26-18-24(38(34,35)23-9-7-6-8-10-23)15-20-12-11-19(2)25(28(20)26)14-13-22-16-21(31)17-27(32)36-22/h6-10,19-22,24-26,28,31H,5,11-18H2,1-4H3/t19-,20-,21+,22-,24-,25-,26-,28-/m0/s1
InChIKeyUHCIPWAPJMTYHX-RWMGMMCHSA-N
MW548.74 g/mol
LogP5.10
Rot. Bonds8

About [(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 57164139) has the molecular formula C30H44O7S and a molecular weight of 548.74 g/mol. Its IUPAC name is [(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID57164139
Molecular FormulaC30H44O7S
Molecular Weight548.74 g/mol
Exact Mass548.28
IUPAC Name[(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](S(=O)(=O)c2ccccc2)C[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C30H44O7S/c1-5-30(3,4)29(33)37-26-18-24(38(34,35)23-9-7-6-8-10-23)15-20-12-11-19(2)25(28(20)26)14-13-22-16-21(31)17-27(32)36-22/h6-10,19-22,24-26,28,31H,5,11-18H2,1-4H3/t19-,20-,21+,22-,24-,25-,26-,28-/m0/s1
InChIKeyUHCIPWAPJMTYHX-RWMGMMCHSA-N
XLogP5.10
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.74
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

[(2S,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate
CID 118718440
[(2R,4S,5S,6S,8aR)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2-(phenylsulfanylmethyl)-3,4,4a,5,6,7,8,8a-octahydrochromen-4-yl] 2,2-dimethylbutanoate
CID 118718445
methyl (2S)-2-[(1aR,2R,4R,4aR,7R,8aS)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate
CID 10960830
[(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] 2-(benzenesulfinyl)-2-methylpropanoate
CID 14600025
(1S,4S,5R,9S,10S,12R,13S,14R)-13-(benzenesulfinylmethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 58859409
[(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] 2,2-dimethyl-3-(4-methylsulfinylphenyl)propanoate
CID 70427705
(1S,4S,5R,9S,10S,12S,13S,14R)-13-(benzenesulfinylmethyl)-14-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylic acid
CID 71190232
2-(4-methylphenyl)sulfonylethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 141497851
ethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10410672
methyl (2S)-2-[(1aS,2S,4R,4aR,7R,8aR)-4-(benzenesulfonyl)-2-hydroxy-1a,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-7-yl]propanoate
CID 10960831
dipropan-2-yl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 10983758
Methyl 7-(benzenesulfonyl)-6-hydroxy-2,2,5-trimethyl-9-oxobicyclo[3.3.1]nonane-1-carboxylate
CID 12194199

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 57164139) is [(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@@H](S(=O)(=O)c2ccccc2)C[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is UHCIPWAPJMTYHX-RWMGMMCHSA-N. The full InChI is InChI=1S/C30H44O7S/c1-5-30(3,4)29(33)37-26-18-24(38(34,35)23-9-7-6-8-10-23)15-20-12-11-19(2)25(28(20)26)14-13-22-16-21(31)17-27(32)36-22/h6-10,19-22,24-26,28,31H,5,11-18H2,1-4H3/t19-,20-,21+,22-,24-,25-,26-,28-/m0/s1.
What are the key properties of [(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 548.74 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4aS,7S,8S,8aS)-3-(benzenesulfonyl)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 57164139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).