[(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

C26H41IO2 — CID 89232810

IUPAC[(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)C(CCI)CC[C@@]2(C)C4CCC3C1(C)C
InChIInChI=1S/C26H41IO2/c1-17(28)29-21-9-12-25-16-26(25)14-13-23(4)18(10-15-27)8-11-24(23,5)20(26)7-6-19(25)22(21,2)3/h18-21H,6-16H2,1-5H3/t18?,19?,20?,21-,23+,24-,25+,26-/m0/s1
InChIKeyHBJLCMFYQSASEW-IHFXFFOMSA-N
MW512.52 g/mol
LogP7.18
Rot. Bonds3

About [(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

[(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 89232810) has the molecular formula C26H41IO2 and a molecular weight of 512.52 g/mol. Its IUPAC name is [(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

Molecular Properties

Compound Name[(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID89232810
Molecular FormulaC26H41IO2
Molecular Weight512.52 g/mol
Exact Mass512.22
IUPAC Name[(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)C(CCI)CC[C@@]2(C)C4CCC3C1(C)C
InChIInChI=1S/C26H41IO2/c1-17(28)29-21-9-12-25-16-26(25)14-13-23(4)18(10-15-27)8-11-24(23,5)20(26)7-6-19(25)22(21,2)3/h18-21H,6-16H2,1-5H3/t18?,19?,20?,21-,23+,24-,25+,26-/m0/s1
InChIKeyHBJLCMFYQSASEW-IHFXFFOMSA-N
XLogP7.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.52
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate with MolForge

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Related Compounds

(4R)-4-[(3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223482
(4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223563
[(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14060399
(4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 25126356
[(1R,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22211597
[(1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 146156798
[15-(5-ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14312800
[(1S,3R,6S,8S,11R,12S,15R,16R)-15-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 163061141
[(1S,3R,8R,12S,15R)-7,7,12,16-tetramethyl-15-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 71056812
[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(1S)-1-[(2R,4S)-4-acetyloxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 10650169
[(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162975346
[7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14807607

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The IUPAC name of [(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 89232810) is [(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.
What is the SMILES notation for [(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The canonical SMILES for [(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is CC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)C(CCI)CC[C@@]2(C)C4CCC3C1(C)C.
What is the InChIKey of [(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The InChIKey is HBJLCMFYQSASEW-IHFXFFOMSA-N. The full InChI is InChI=1S/C26H41IO2/c1-17(28)29-21-9-12-25-16-26(25)14-13-23(4)18(10-15-27)8-11-24(23,5)20(26)7-6-19(25)22(21,2)3/h18-21H,6-16H2,1-5H3/t18?,19?,20?,21-,23+,24-,25+,26-/m0/s1.
What are the key properties of [(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
[(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 512.52 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,12S,16R)-15-(2-iodoethyl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 89232810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).