[(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] 3-[5-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]propanoate

C31H44BNO6 — CID 159734132

IUPAC[(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] 3-[5-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]propanoate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CCc2cc3c(cc2CN)COB3O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H44BNO6/c1-6-29(4)15-25(30(5)18(2)9-11-31(19(3)28(29)36)12-10-24(34)27(30)31)39-26(35)8-7-20-14-23-22(13-21(20)16-33)17-38-32(23)37/h6,13-14,18-19,25,27-28,36-37H,1,7-12,15-17,33H2,2-5H3/t18-,19+,25-,27+,28+,29-,30+,31+/m1/s1
InChIKeyNBPSWIUPWPHVHV-RRXZYCJXSA-N
MW537.51 g/mol
LogP3.20
Rot. Bonds6

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] 3-[5-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]propanoate

[(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] 3-[5-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]propanoate (PubChem CID 159734132) has the molecular formula C31H44BNO6 and a molecular weight of 537.51 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] 3-[5-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]propanoate.

Molecular Properties

Compound Name[(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] 3-[5-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]propanoate
PubChem CID159734132
Molecular FormulaC31H44BNO6
Molecular Weight537.51 g/mol
Exact Mass537.33
IUPAC Name[(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] 3-[5-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]propanoate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CCc2cc3c(cc2CN)COB3O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H44BNO6/c1-6-29(4)15-25(30(5)18(2)9-11-31(19(3)28(29)36)12-10-24(34)27(30)31)39-26(35)8-7-20-14-23-22(13-21(20)16-33)17-38-32(23)37/h6,13-14,18-19,25,27-28,36-37H,1,7-12,15-17,33H2,2-5H3/t18-,19+,25-,27+,28+,29-,30+,31+/m1/s1
InChIKeyNBPSWIUPWPHVHV-RRXZYCJXSA-N
XLogP3.20
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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] 3-[5-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]propanoate with MolForge

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Related Compounds

[(1R,2S,3R,4S,6S,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 3246429
[(4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 146260853
[(1S,2R,4S,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 59965939
[(1R,2S,3R,4S,6S,7S,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 90661744
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methoxyacetate
CID 59412273
[(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]acetate
CID 150165596
[(1R,2S,3R,4R,6S,7S,8S,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfonyloxyacetate
CID 126963495
[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-hydroxyphenoxy)acetate
CID 25160785
[(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
[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate
CID 10117183
CID 158685548
CID 158685548
[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(2-hydroxy-5-methylcyclohexyl)sulfanylacetate
CID 163530704

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] 3-[5-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]propanoate?
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] 3-[5-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]propanoate (CID 159734132) 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] 3-[5-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]propanoate.
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] 3-[5-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]propanoate?
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] 3-[5-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]propanoate is C=C[C@]1(C)C[C@@H](OC(=O)CCc2cc3c(cc2CN)COB3O)[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] 3-[5-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]propanoate?
The InChIKey is NBPSWIUPWPHVHV-RRXZYCJXSA-N. The full InChI is InChI=1S/C31H44BNO6/c1-6-29(4)15-25(30(5)18(2)9-11-31(19(3)28(29)36)12-10-24(34)27(30)31)39-26(35)8-7-20-14-23-22(13-21(20)16-33)17-38-32(23)37/h6,13-14,18-19,25,27-28,36-37H,1,7-12,15-17,33H2,2-5H3/t18-,19+,25-,27+,28+,29-,30+,31+/m1/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] 3-[5-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]propanoate?
[(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] 3-[5-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]propanoate has a molecular weight of 537.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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] 3-[5-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]propanoate is sourced from PubChem (CID 159734132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).