[(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate

C32H49NO5S — CID 56928818

IUPAC[(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2C[C@@H]3[C@@H](C[C@@H]3NC3CC3)[C@@H]2O)[C@]2(C)C(C)CCC3(CCC(=O)[C@H]32)[C@@H](C)C1O
InChIInChI=1S/C32H49NO5S/c1-6-30(4)15-25(31(5)17(2)9-11-32(18(3)29(30)37)12-10-23(34)28(31)32)38-26(35)16-39-24-14-20-21(27(24)36)13-22(20)33-19-7-8-19/h6,17-22,24-25,27-29,33,36-37H,1,7-16H2,2-5H3/t17?,18-,20+,21+,22-,24-,25+,27-,28-,29?,30+,31-,32?/m0/s1
InChIKeyBUTWWLBNZQRQFA-GGYUQWGSSA-N
MW559.81 g/mol
LogP4.52
Rot. Bonds7

About [(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate

[(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate (PubChem CID 56928818) has the molecular formula C32H49NO5S and a molecular weight of 559.81 g/mol. Its IUPAC name is [(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate.

Molecular Properties

Compound Name[(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate
PubChem CID56928818
Molecular FormulaC32H49NO5S
Molecular Weight559.81 g/mol
Exact Mass559.33
IUPAC Name[(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2C[C@@H]3[C@@H](C[C@@H]3NC3CC3)[C@@H]2O)[C@]2(C)C(C)CCC3(CCC(=O)[C@H]32)[C@@H](C)C1O
InChIInChI=1S/C32H49NO5S/c1-6-30(4)15-25(31(5)17(2)9-11-32(18(3)29(30)37)12-10-23(34)28(31)32)38-26(35)16-39-24-14-20-21(27(24)36)13-22(20)33-19-7-8-19/h6,17-22,24-25,27-29,33,36-37H,1,7-16H2,2-5H3/t17?,18-,20+,21+,22-,24-,25+,27-,28-,29?,30+,31-,32?/m0/s1
InChIKeyBUTWWLBNZQRQFA-GGYUQWGSSA-N
XLogP4.52
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.81
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate?
The IUPAC name of [(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate (CID 56928818) is [(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate.
What is the SMILES notation for [(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate?
The canonical SMILES for [(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate is C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2C[C@@H]3[C@@H](C[C@@H]3NC3CC3)[C@@H]2O)[C@]2(C)C(C)CCC3(CCC(=O)[C@H]32)[C@@H](C)C1O.
What is the InChIKey of [(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate?
The InChIKey is BUTWWLBNZQRQFA-GGYUQWGSSA-N. The full InChI is InChI=1S/C32H49NO5S/c1-6-30(4)15-25(31(5)17(2)9-11-32(18(3)29(30)37)12-10-23(34)28(31)32)38-26(35)16-39-24-14-20-21(27(24)36)13-22(20)33-19-7-8-19/h6,17-22,24-25,27-29,33,36-37H,1,7-16H2,2-5H3/t17?,18-,20+,21+,22-,24-,25+,27-,28-,29?,30+,31-,32?/m0/s1.
What are the key properties of [(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate?
[(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate has a molecular weight of 559.81 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,2S,3S,5R,6S)-6-(cyclopropylamino)-2-hydroxy-3-bicyclo[3.2.0]heptanyl]sulfanyl]acetate is sourced from PubChem (CID 56928818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).