[(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

C27H43NO5S — CID 139397399

IUPAC[(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
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)C[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C27H43NO5S/c1-6-25(4)13-21(33-22(31)14-34-20-8-7-17(28)11-19(20)30)26(5)15(2)12-27(16(3)24(25)32)10-9-18(29)23(26)27/h6,15-17,19-21,23-24,30,32H,1,7-14,28H2,2-5H3/t15-,16+,17-,19-,20-,21-,23+,24+,25-,26+,27-/m1/s1
InChIKeyCBJHFECPKWCTPJ-UMCTXMASSA-N
MW493.71 g/mol
LogP3.48
Rot. Bonds5

About [(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

[(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 (PubChem CID 139397399) has the molecular formula C27H43NO5S and a molecular weight of 493.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139397399
Molecular FormulaC27H43NO5S
Molecular Weight493.71 g/mol
Exact Mass493.29
IUPAC Name[(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
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)C[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C27H43NO5S/c1-6-25(4)13-21(33-22(31)14-34-20-8-7-17(28)11-19(20)30)26(5)15(2)12-27(16(3)24(25)32)10-9-18(29)23(26)27/h6,15-17,19-21,23-24,30,32H,1,7-14,28H2,2-5H3/t15-,16+,17-,19-,20-,21-,23+,24+,25-,26+,27-/m1/s1
InChIKeyCBJHFECPKWCTPJ-UMCTXMASSA-N
XLogP3.48
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.71
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)C[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is CBJHFECPKWCTPJ-UMCTXMASSA-N. The full InChI is InChI=1S/C27H43NO5S/c1-6-25(4)13-21(33-22(31)14-34-20-8-7-17(28)11-19(20)30)26(5)15(2)12-27(16(3)24(25)32)10-9-18(29)23(26)27/h6,15-17,19-21,23-24,30,32H,1,7-14,28H2,2-5H3/t15-,16+,17-,19-,20-,21-,23+,24+,25-,26+,27-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 493.71 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 139397399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).