(1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione

C29H38O8S — CID 10907716

IUPAC(1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione
SMILESCO[C@]12OCC[C@]13C[C@@H](CCS(=O)(=O)c1ccccc1)C(C)(C)[C@]1([C@@H](C(C)C)OC(=O)O[C@H]13)[C@H]1C(=O)C[C@H]12
InChIInChI=1S/C29H38O8S/c1-17(2)23-28-22-20(15-21(22)30)29(34-5)27(12-13-35-29,24(28)37-25(31)36-23)16-18(26(28,3)4)11-14-38(32,33)19-9-7-6-8-10-19/h6-10,17-18,20,22-24H,11-16H2,1-5H3/t18-,20-,22-,23-,24+,27-,28+,29-/m1/s1
InChIKeyRNQIHBRUUPUNPA-SKQUJTEASA-N
MW546.68 g/mol
LogP4.41
Rot. Bonds6

About (1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione

(1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione (PubChem CID 10907716) has the molecular formula C29H38O8S and a molecular weight of 546.68 g/mol. Its IUPAC name is (1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione.

Molecular Properties

Compound Name(1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione
PubChem CID10907716
Molecular FormulaC29H38O8S
Molecular Weight546.68 g/mol
Exact Mass546.23
IUPAC Name(1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione
SMILESCO[C@]12OCC[C@]13C[C@@H](CCS(=O)(=O)c1ccccc1)C(C)(C)[C@]1([C@@H](C(C)C)OC(=O)O[C@H]13)[C@H]1C(=O)C[C@H]12
InChIInChI=1S/C29H38O8S/c1-17(2)23-28-22-20(15-21(22)30)29(34-5)27(12-13-35-29,24(28)37-25(31)36-23)16-18(26(28,3)4)11-14-38(32,33)19-9-7-6-8-10-19/h6-10,17-18,20,22-24H,11-16H2,1-5H3/t18-,20-,22-,23-,24+,27-,28+,29-/m1/s1
InChIKeyRNQIHBRUUPUNPA-SKQUJTEASA-N
XLogP4.41
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione with MolForge

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Related Compounds

methyl (1R,5S,8R,10R,11R)-11-(benzenesulfonylmethyl)-9,9-dimethyl-3-oxo-4,12-dioxatetracyclo[8.3.1.01,5.08,13]tetradecane-8-carboxylate
CID 134882429
(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,6R,7R,11S,12R,16R,18S)-18-[2-(benzenesulfonyl)ethyl]-7-methoxy-17,17-dimethyl-16-propan-2-yl-3,8,13,15-tetraoxapentacyclo[9.5.3.01,12.02,6.07,11]nonadecane-4,14-dione
CID 11060779
methyl (1R,5S,8R,10R,11R,13S)-11-(benzenesulfonylmethyl)-9,9-dimethyl-3-oxo-4,12-dioxatetracyclo[8.3.1.01,5.08,13]tetradecane-8-carboxylate
CID 11091587
(1R,2S,7R,11S,12R,16R,18S)-18-[2-(benzenesulfonyl)ethyl]-7-methoxy-17,17-dimethyl-16-propan-2-yl-3,8,13,15-tetraoxapentacyclo[9.5.3.01,12.02,6.07,11]nonadecane-4,14-dione
CID 177541873

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione?
The IUPAC name of (1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione (CID 10907716) is (1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione.
What is the SMILES notation for (1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione?
The canonical SMILES for (1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione is CO[C@]12OCC[C@]13C[C@@H](CCS(=O)(=O)c1ccccc1)C(C)(C)[C@]1([C@@H](C(C)C)OC(=O)O[C@H]13)[C@H]1C(=O)C[C@H]12.
What is the InChIKey of (1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione?
The InChIKey is RNQIHBRUUPUNPA-SKQUJTEASA-N. The full InChI is InChI=1S/C29H38O8S/c1-17(2)23-28-22-20(15-21(22)30)29(34-5)27(12-13-35-29,24(28)37-25(31)36-23)16-18(26(28,3)4)11-14-38(32,33)19-9-7-6-8-10-19/h6-10,17-18,20,22-24H,11-16H2,1-5H3/t18-,20-,22-,23-,24+,27-,28+,29-/m1/s1.
What are the key properties of (1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione?
(1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione has a molecular weight of 546.68 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,10S,11R,15R,17S)-17-[2-(benzenesulfonyl)ethyl]-6-methoxy-16,16-dimethyl-15-propan-2-yl-7,12,14-trioxapentacyclo[8.5.3.01,11.02,5.06,10]octadecane-3,13-dione is sourced from PubChem (CID 10907716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).