(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

C29H38O9S — CID 11060779

IUPAC(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
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]1OC(=O)C[C@H]12
InChIInChI=1S/C29H38O9S/c1-17(2)22-28-23-20(15-21(30)36-23)29(34-5)27(12-13-35-29,24(28)38-25(31)37-22)16-18(26(28,3)4)11-14-39(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
InChIKeyFBDLTKWQIWRFKS-PAUHOKDVSA-N
MW562.68 g/mol
LogP4.14
Rot. Bonds6

About (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

(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 (PubChem CID 11060779) has the molecular formula C29H38O9S and a molecular weight of 562.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11060779
Molecular FormulaC29H38O9S
Molecular Weight562.68 g/mol
Exact Mass562.22
IUPAC Name(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
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]1OC(=O)C[C@H]12
InChIInChI=1S/C29H38O9S/c1-17(2)22-28-23-20(15-21(30)36-23)29(34-5)27(12-13-35-29,24(28)38-25(31)37-22)16-18(26(28,3)4)11-14-39(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
InChIKeyFBDLTKWQIWRFKS-PAUHOKDVSA-N
XLogP4.14
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.68
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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]1OC(=O)C[C@H]12.
What is the InChIKey of (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?
The InChIKey is FBDLTKWQIWRFKS-PAUHOKDVSA-N. The full InChI is InChI=1S/C29H38O9S/c1-17(2)22-28-23-20(15-21(30)36-23)29(34-5)27(12-13-35-29,24(28)38-25(31)37-22)16-18(26(28,3)4)11-14-39(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 (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?
(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 has a molecular weight of 562.68 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11060779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).