[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate

C29H47ClO2 — CID 99577180

IUPAC[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(=O)CCl)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H47ClO2/c1-18(2)7-6-8-19(3)22-9-10-23-21-15-25(32-26(31)17-30)29-16-20(29)11-14-28(29,5)24(21)12-13-27(22,23)4/h18-25H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24-,25+,27+,28+,29-/m0/s1
InChIKeyJYFIEJVIHNYZAE-FUSYAKOJSA-N
MW463.15 g/mol
LogP7.87
Rot. Bonds7

About [(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate

[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate (PubChem CID 99577180) has the molecular formula C29H47ClO2 and a molecular weight of 463.15 g/mol. Its IUPAC name is [(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate.

Molecular Properties

Compound Name[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate
PubChem CID99577180
Molecular FormulaC29H47ClO2
Molecular Weight463.15 g/mol
Exact Mass462.33
IUPAC Name[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(=O)CCl)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H47ClO2/c1-18(2)7-6-8-19(3)22-9-10-23-21-15-25(32-26(31)17-30)29-16-20(29)11-14-28(29,5)24(21)12-13-27(22,23)4/h18-25H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24-,25+,27+,28+,29-/m0/s1
InChIKeyJYFIEJVIHNYZAE-FUSYAKOJSA-N
XLogP7.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.15
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate with MolForge

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Related Compounds

[2,15-dimethyl-14-(6-methylheptan-2-yl)-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate
CID 4126020
[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate
CID 99576921
[2,15-dimethyl-14-(6-methylheptan-2-yl)-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate
CID 5044580
[(1S,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-iodoacetate
CID 125031255
[(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate
CID 125030923
(1S,2R,5R,7R,8S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 92526652
(2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptanoic acid
CID 23583066
(4R)-4-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentan-1-ol
CID 22841273
(4R)-4-[(1S,2R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentanoic acid
CID 66861137
(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propan-1-ol
CID 15593576
14-(5,6-dimethylheptan-2-yl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 72802826
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate?
The IUPAC name of [(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate (CID 99577180) is [(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate.
What is the SMILES notation for [(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate?
The canonical SMILES for [(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate is CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(=O)CCl)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate?
The InChIKey is JYFIEJVIHNYZAE-FUSYAKOJSA-N. The full InChI is InChI=1S/C29H47ClO2/c1-18(2)7-6-8-19(3)22-9-10-23-21-15-25(32-26(31)17-30)29-16-20(29)11-14-28(29,5)24(21)12-13-27(22,23)4/h18-25H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24-,25+,27+,28+,29-/m0/s1.
What are the key properties of [(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate?
[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate has a molecular weight of 463.15 g/mol, XLogP of 7.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate is sourced from PubChem (CID 99577180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).