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

C32H47ClN4 — CID 11156710

IUPAC6-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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](n5cnc6c(Cl)ncnc65)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H47ClN4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(37-19-36-28-29(33)34-18-35-30(28)37)13-15-31(22,4)27(24)14-16-32(25,26)5/h9,18-21,23-27H,6-8,10-17H2,1-5H3/t21-,23-,24+,25-,26+,27+,31+,32-/m1/s1
InChIKeyOWJFQOQDBYUJQI-MVXXYRMDSA-N
MW523.21 g/mol
LogP9.06
Rot. Bonds6

About 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

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 (PubChem CID 11156710) has the molecular formula C32H47ClN4 and a molecular weight of 523.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID11156710
Molecular FormulaC32H47ClN4
Molecular Weight523.21 g/mol
Exact Mass522.35
IUPAC Name6-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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](n5cnc6c(Cl)ncnc65)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H47ClN4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(37-19-36-28-29(33)34-18-35-30(28)37)13-15-31(22,4)27(24)14-16-32(25,26)5/h9,18-21,23-27H,6-8,10-17H2,1-5H3/t21-,23-,24+,25-,26+,27+,31+,32-/m1/s1
InChIKeyOWJFQOQDBYUJQI-MVXXYRMDSA-N
XLogP9.06
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 ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[(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]imidazole
CID 155530494
1-[(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]-5,6-dimethylbenzimidazole
CID 155519479
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
(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 124784593
(8S,10R,13R,17R)-3-chloro-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]phenanthrene
CID 163850363
1-[(3S,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]piperazine
CID 70376985
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 155790537
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163709884
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142411423
(3R,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59204135
(3R,10R,13R,17R)-3-bromo-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]phenanthrene
CID 135060727
(3S,8R,9R,10R,13R,14S,17S)-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-ol
CID 11869366

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](n5cnc6c(Cl)ncnc65)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is OWJFQOQDBYUJQI-MVXXYRMDSA-N. The full InChI is InChI=1S/C32H47ClN4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(37-19-36-28-29(33)34-18-35-30(28)37)13-15-31(22,4)27(24)14-16-32(25,26)5/h9,18-21,23-27H,6-8,10-17H2,1-5H3/t21-,23-,24+,25-,26+,27+,31+,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 523.21 g/mol, XLogP of 9.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11156710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).