[(8S,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-8-iodo-7,11,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-ethylphenyl)sulfanylacetate

C30H39IO4S — CID 89209188

IUPAC[(8S,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-8-iodo-7,11,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-ethylphenyl)sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2CC)[C@]2(I)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H39IO4S/c1-6-20-10-8-9-11-21(20)36-16-24(33)35-23-15-27(5,7-2)25(34)19(4)28-13-12-22(32)29(17-28)14-18(3)30(23,31)26(28)29/h7-11,18-19,23,25-26,34H,2,6,12-17H2,1,3-5H3/t18?,19-,23+,25-,26?,27+,28?,29?,30+/m0/s1
InChIKeyKDWPOPLEOSKHRS-XNSSSOKXSA-N
MW622.61 g/mol
LogP6.42
Rot. Bonds6

About [(8S,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-8-iodo-7,11,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-ethylphenyl)sulfanylacetate

[(8S,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-8-iodo-7,11,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-ethylphenyl)sulfanylacetate (PubChem CID 89209188) has the molecular formula C30H39IO4S and a molecular weight of 622.61 g/mol. Its IUPAC name is [(8S,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-8-iodo-7,11,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-ethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(8S,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-8-iodo-7,11,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-ethylphenyl)sulfanylacetate
PubChem CID89209188
Molecular FormulaC30H39IO4S
Molecular Weight622.61 g/mol
Exact Mass622.16
IUPAC Name[(8S,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-8-iodo-7,11,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-ethylphenyl)sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2CC)[C@]2(I)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H39IO4S/c1-6-20-10-8-9-11-21(20)36-16-24(33)35-23-15-27(5,7-2)25(34)19(4)28-13-12-22(32)29(17-28)14-18(3)30(23,31)26(28)29/h7-11,18-19,23,25-26,34H,2,6,12-17H2,1,3-5H3/t18?,19-,23+,25-,26?,27+,28?,29?,30+/m0/s1
InChIKeyKDWPOPLEOSKHRS-XNSSSOKXSA-N
XLogP6.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.61
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(8S,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-8-iodo-7,11,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-ethylphenyl)sulfanylacetate?
The IUPAC name of [(8S,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-8-iodo-7,11,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-ethylphenyl)sulfanylacetate (CID 89209188) is [(8S,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-8-iodo-7,11,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-ethylphenyl)sulfanylacetate.
What is the SMILES notation for [(8S,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-8-iodo-7,11,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-ethylphenyl)sulfanylacetate?
The canonical SMILES for [(8S,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-8-iodo-7,11,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-ethylphenyl)sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2CC)[C@]2(I)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(8S,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-8-iodo-7,11,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-ethylphenyl)sulfanylacetate?
The InChIKey is KDWPOPLEOSKHRS-XNSSSOKXSA-N. The full InChI is InChI=1S/C30H39IO4S/c1-6-20-10-8-9-11-21(20)36-16-24(33)35-23-15-27(5,7-2)25(34)19(4)28-13-12-22(32)29(17-28)14-18(3)30(23,31)26(28)29/h7-11,18-19,23,25-26,34H,2,6,12-17H2,1,3-5H3/t18?,19-,23+,25-,26?,27+,28?,29?,30+/m0/s1.
What are the key properties of [(8S,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-8-iodo-7,11,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-ethylphenyl)sulfanylacetate?
[(8S,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-8-iodo-7,11,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-ethylphenyl)sulfanylacetate has a molecular weight of 622.61 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-8-iodo-7,11,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(2-ethylphenyl)sulfanylacetate is sourced from PubChem (CID 89209188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).