6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine

C32H47ClN4 — CID 102206567

IUPAC6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](n4cnc5c(Cl)ncnc54)C45CC4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H47ClN4/c1-19(2)7-6-8-20(3)23-9-10-24-22-15-26(37-18-36-27-28(33)34-17-35-29(27)37)32-16-21(32)11-14-31(32,5)25(22)12-13-30(23,24)4/h17-26H,6-16H2,1-5H3/t20-,21?,22+,23-,24+,25+,26-,30-,31-,32?/m1/s1
InChIKeyXVSXZLIFBIBMFM-KUQDOJIMSA-N
MW523.21 g/mol
LogP8.75
Rot. Bonds6

About 6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine

6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine (PubChem CID 102206567) has the molecular formula C32H47ClN4 and a molecular weight of 523.21 g/mol. Its IUPAC name is 6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine.

Molecular Properties

Compound Name6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine
PubChem CID102206567
Molecular FormulaC32H47ClN4
Molecular Weight523.21 g/mol
Exact Mass522.35
IUPAC Name6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](n4cnc5c(Cl)ncnc54)C45CC4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H47ClN4/c1-19(2)7-6-8-20(3)23-9-10-24-22-15-26(37-18-36-27-28(33)34-17-35-29(27)37)32-16-21(32)11-14-31(32,5)25(22)12-13-30(23,24)4/h17-26H,6-16H2,1-5H3/t20-,21?,22+,23-,24+,25+,26-,30-,31-,32?/m1/s1
InChIKeyXVSXZLIFBIBMFM-KUQDOJIMSA-N
XLogP8.75
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.21
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine with MolForge

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Related Compounds

6-chloro-9-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]purine
CID 11156710
(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
(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 102498204
[(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
[2,15-dimethyl-14-(6-methylheptan-2-yl)-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate
CID 4126020
1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide
CID 155514735
[(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
[(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
[2,15-dimethyl-14-(6-methylheptan-2-yl)-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate
CID 5044580
(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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine?
The IUPAC name of 6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine (CID 102206567) is 6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine.
What is the SMILES notation for 6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine?
The canonical SMILES for 6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](n4cnc5c(Cl)ncnc54)C45CC4CC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of 6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine?
The InChIKey is XVSXZLIFBIBMFM-KUQDOJIMSA-N. The full InChI is InChI=1S/C32H47ClN4/c1-19(2)7-6-8-20(3)23-9-10-24-22-15-26(37-18-36-27-28(33)34-17-35-29(27)37)32-16-21(32)11-14-31(32,5)25(22)12-13-30(23,24)4/h17-26H,6-16H2,1-5H3/t20-,21?,22+,23-,24+,25+,26-,30-,31-,32?/m1/s1.
What are the key properties of 6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine?
6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine has a molecular weight of 523.21 g/mol, XLogP of 8.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine is sourced from PubChem (CID 102206567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).