[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate

C28H43NO5S — CID 10217872

IUPAC[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2CCC/C(=N/O)C2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H43NO5S/c1-6-26(4)15-22(34-23(31)16-35-20-9-7-8-19(14-20)29-33)27(5)17(2)10-12-28(18(3)25(26)32)13-11-21(30)24(27)28/h6,17-18,20,22,24-25,32-33H,1,7-16H2,2-5H3/b29-19-/t17-,18+,20?,22-,24?,25+,26-,27+,28+/m1/s1
InChIKeyYEPCKAPVWIJUDW-CCVISQOMSA-N
MW505.72 g/mol
LogP5.40
Rot. Bonds5

About [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate

[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate (PubChem CID 10217872) has the molecular formula C28H43NO5S and a molecular weight of 505.72 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate
PubChem CID10217872
Molecular FormulaC28H43NO5S
Molecular Weight505.72 g/mol
Exact Mass505.29
IUPAC Name[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2CCC/C(=N/O)C2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H43NO5S/c1-6-26(4)15-22(34-23(31)16-35-20-9-7-8-19(14-20)29-33)27(5)17(2)10-12-28(18(3)25(26)32)13-11-21(30)24(27)28/h6,17-18,20,22,24-25,32-33H,1,7-16H2,2-5H3/b29-19-/t17-,18+,20?,22-,24?,25+,26-,27+,28+/m1/s1
InChIKeyYEPCKAPVWIJUDW-CCVISQOMSA-N
XLogP5.40
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.72
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate with MolForge

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Related Compounds

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CID 60195129

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate (CID 10217872) is [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCC/C(=N/O)C2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate?
The InChIKey is YEPCKAPVWIJUDW-CCVISQOMSA-N. The full InChI is InChI=1S/C28H43NO5S/c1-6-26(4)15-22(34-23(31)16-35-20-9-7-8-19(14-20)29-33)27(5)17(2)10-12-28(18(3)25(26)32)13-11-21(30)24(27)28/h6,17-18,20,22,24-25,32-33H,1,7-16H2,2-5H3/b29-19-/t17-,18+,20?,22-,24?,25+,26-,27+,28+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate?
[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate has a molecular weight of 505.72 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(3Z)-3-hydroxyiminocyclohexyl]sulfanylacetate is sourced from PubChem (CID 10217872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).