[(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

C29H46O5S — CID 163530704

IUPAC[(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
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2CC(C)CCC2O)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H46O5S/c1-7-27(5)15-23(34-24(32)16-35-22-14-17(2)8-9-20(22)30)28(6)18(3)10-12-29(19(4)26(27)33)13-11-21(31)25(28)29/h7,17-20,22-23,25-26,30,33H,1,8-16H2,2-6H3/t17?,18?,19-,20?,22?,23+,25?,26-,27+,28-,29?/m0/s1
InChIKeyDSTBSLZJWSNLQH-XEMXNHIRSA-N
MW506.75 g/mol
LogP5.18
Rot. Bonds5

About [(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

[(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 (PubChem CID 163530704) has the molecular formula C29H46O5S and a molecular weight of 506.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163530704
Molecular FormulaC29H46O5S
Molecular Weight506.75 g/mol
Exact Mass506.31
IUPAC Name[(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
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2CC(C)CCC2O)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H46O5S/c1-7-27(5)15-23(34-24(32)16-35-22-14-17(2)8-9-20(22)30)28(6)18(3)10-12-29(19(4)26(27)33)13-11-21(31)25(28)29/h7,17-20,22-23,25-26,30,33H,1,8-16H2,2-6H3/t17?,18?,19-,20?,22?,23+,25?,26-,27+,28-,29?/m0/s1
InChIKeyDSTBSLZJWSNLQH-XEMXNHIRSA-N
XLogP5.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.75
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(2R,4S,6R,7S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(2-aminocyclohexyl)sulfanylacetate
CID 10206750
[(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-[(1R,2S,5R)-5-[[(2R)-2-aminopropanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate
CID 46181093
[(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate
CID 46181545
[(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
[(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-aminocyclohexyl)sulfanylacetate
CID 59373839
[(1R,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,13-tetramethyl-9-oxo-6-tricyclo[5.4.2.01,8]tridecanyl] 2-[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanylacetate
CID 139397410
[(1R,2R,3S,4S,6R,7R,8R,13R)-4-ethenyl-3-hydroxy-2,4,7,13-tetramethyl-9-oxo-6-tricyclo[5.4.2.01,8]tridecanyl] 2-[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanylacetate
CID 139397399
[(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
[(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-[(1S,2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxycyclohexyl]sulfanylacetate
CID 46180783

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@]1(C)C[C@@H](OC(=O)CSC2CC(C)CCC2O)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is DSTBSLZJWSNLQH-XEMXNHIRSA-N. The full InChI is InChI=1S/C29H46O5S/c1-7-27(5)15-23(34-24(32)16-35-22-14-17(2)8-9-20(22)30)28(6)18(3)10-12-29(19(4)26(27)33)13-11-21(31)25(28)29/h7,17-20,22-23,25-26,30,33H,1,8-16H2,2-6H3/t17?,18?,19-,20?,22?,23+,25?,26-,27+,28-,29?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 506.75 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163530704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).