About [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(S)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(R)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]acetate
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(S)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(R)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]acetate (PubChem CID 158459549) has the molecular formula C116H156B4O28S4
and a molecular weight of 2170.01 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(S)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(R)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]acetate.
Frequently Asked Questions
What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(S)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(R)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]acetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(S)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(R)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]acetate (CID 158459549) is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(S)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(R)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]acetate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(S)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(R)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]acetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(S)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(R)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]acetate is C=C[C@]1(C)C[C@@H](OC(=O)CS(=O)(=O)c2ccc3c(c2)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccc3c(c2)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.C=C[C@]1(C)C[C@@H](OC(=O)C[S@@](=O)c2ccc3c(c2)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.C=C[C@]1(C)C[C@@H](OC(=O)C[S@](=O)c2ccc3c(c2)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(S)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(R)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]acetate?
The InChIKey is HEZNDIKUYDTBPW-BVYYUNCYSA-N. The full InChI is InChI=1S/C29H39BO8S.2C29H39BO7S.C29H39BO6S/c1-6-27(4)14-23(28(5)17(2)9-11-29(18(3)26(27)33)12-10-22(31)25(28)29)38-24(32)16-39(35,36)20-8-7-19-15-37-30(34)21(19)13-20;2*1-6-27(4)14-23(37-24(32)16-38(35)20-8-7-19-15-36-30(34)21(19)13-20)28(5)17(2)9-11-29(18(3)26(27)33)12-10-22(31)25(28)29;1-6-27(4)14-23(36-24(32)16-37-20-8-7-19-15-35-30(34)21(19)13-20)28(5)17(2)9-11-29(18(3)26(27)33)12-10-22(31)25(28)29/h6-8,13,17-18,23,25-26,33-34H,1,9-12,14-16H2,2-5H3;2*6-8,13,17-18,23,25-26,33-34H,1,9-12,14-16H2,2-5H3;6-8,13,17-18,23,25-26,33-34H,1,9-12,14-16H2,2-5H3/t17-,18+,23-,25+,26+,27-,28+,29+;17-,18+,23-,25+,26+,27-,28+,29+,38+;17-,18+,23-,25+,26+,27-,28+,29+,38-;17-,18+,23-,25+,26+,27-,28+,29+/m1111/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(S)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(R)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]acetate?
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(S)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(R)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]acetate has a molecular weight of 2170.01 g/mol, XLogP of 12.32, 20 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(S)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(R)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfinyl]acetate;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]acetate is sourced from PubChem (CID 158459549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).