[(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

C29H47IO2 — CID 125031255

IUPAC[(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
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(=O)CI)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H47IO2/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
InChIKeyMZAQLTZIAVJPPY-WNHJNXMWSA-N
MW554.60 g/mol
LogP8.06
Rot. Bonds7

About [(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

[(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 (PubChem CID 125031255) has the molecular formula C29H47IO2 and a molecular weight of 554.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID125031255
Molecular FormulaC29H47IO2
Molecular Weight554.60 g/mol
Exact Mass554.26
IUPAC Name[(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
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(=O)CI)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H47IO2/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
InChIKeyMZAQLTZIAVJPPY-WNHJNXMWSA-N
XLogP8.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 58.06
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,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 with MolForge

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Related Compounds

[(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,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
[(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
[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)-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
(1S,2R,5R,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-iodopropan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 11070488
[(2S,3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-iodoacetate
CID 101422091
14-(5,6-dimethylheptan-2-yl)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 72802826

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(=O)CI)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is MZAQLTZIAVJPPY-WNHJNXMWSA-N. The full InChI is InChI=1S/C29H47IO2/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,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?
[(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 has a molecular weight of 554.60 g/mol, XLogP of 8.06, 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,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 is sourced from PubChem (CID 125031255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).