methyl (1R,4aS,10aR)-6-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate iodide

C27H38INO2S — CID 155544066

IUPACmethyl (1R,4aS,10aR)-6-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate iodide
SMILESCC[n+]1c(-c2cc3c(cc2C(C)C)CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]32C)csc1C.[I-]
InChIInChI=1S/C27H38NO2S.HI/c1-8-28-18(4)31-16-23(28)21-15-22-19(14-20(21)17(2)3)10-11-24-26(22,5)12-9-13-27(24,6)25(29)30-7;/h14-17,24H,8-13H2,1-7H3;1H/q+1;/p-1/t24-,26-,27-;/m1./s1
InChIKeyDWSUSTSPXPUZHN-PWZZUJFHSA-M
MW567.58 g/mol
LogP3.34
Rot. Bonds4

About methyl (1R,4aS,10aR)-6-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate iodide

methyl (1R,4aS,10aR)-6-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate iodide (PubChem CID 155544066) has the molecular formula C27H38INO2S and a molecular weight of 567.58 g/mol. Its IUPAC name is methyl (1R,4aS,10aR)-6-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate iodide.

Molecular Properties

Compound Namemethyl (1R,4aS,10aR)-6-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate iodide
PubChem CID155544066
Molecular FormulaC27H38INO2S
Molecular Weight567.58 g/mol
Exact Mass567.17
IUPAC Namemethyl (1R,4aS,10aR)-6-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate iodide
SMILESCC[n+]1c(-c2cc3c(cc2C(C)C)CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]32C)csc1C.[I-]
InChIInChI=1S/C27H38NO2S.HI/c1-8-28-18(4)31-16-23(28)21-15-22-19(14-20(21)17(2)3)10-11-24-26(22,5)12-9-13-27(24,6)25(29)30-7;/h14-17,24H,8-13H2,1-7H3;1H/q+1;/p-1/t24-,26-,27-;/m1./s1
InChIKeyDWSUSTSPXPUZHN-PWZZUJFHSA-M
XLogP3.34
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.58
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl (1R,4aS,10aR)-6-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,10aR)-6-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate iodide?
The IUPAC name of methyl (1R,4aS,10aR)-6-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate iodide (CID 155544066) is methyl (1R,4aS,10aR)-6-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate iodide.
What is the SMILES notation for methyl (1R,4aS,10aR)-6-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate iodide?
The canonical SMILES for methyl (1R,4aS,10aR)-6-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate iodide is CC[n+]1c(-c2cc3c(cc2C(C)C)CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]32C)csc1C.[I-].
What is the InChIKey of methyl (1R,4aS,10aR)-6-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate iodide?
The InChIKey is DWSUSTSPXPUZHN-PWZZUJFHSA-M. The full InChI is InChI=1S/C27H38NO2S.HI/c1-8-28-18(4)31-16-23(28)21-15-22-19(14-20(21)17(2)3)10-11-24-26(22,5)12-9-13-27(24,6)25(29)30-7;/h14-17,24H,8-13H2,1-7H3;1H/q+1;/p-1/t24-,26-,27-;/m1./s1.
What are the key properties of methyl (1R,4aS,10aR)-6-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate iodide?
methyl (1R,4aS,10aR)-6-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate iodide has a molecular weight of 567.58 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,10aR)-6-(3-ethyl-2-methyl-1,3-thiazol-3-ium-4-yl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate iodide is sourced from PubChem (CID 155544066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).