1-[(1S,4bR,10aS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-(6-chloropurin-7-yl)ethanone

C27H37ClN4O — CID 166841764

IUPAC1-[(1S,4bR,10aS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-(6-chloropurin-7-yl)ethanone
SMILESC[C@]12CCCCC1CC[C@@H]1C2CC[C@@]2(C)C1CCC[C@@H]2C(=O)Cn1cnc2ncnc(Cl)c21
InChIInChI=1S/C27H37ClN4O/c1-26-12-4-3-6-17(26)9-10-18-19-7-5-8-21(27(19,2)13-11-20(18)26)22(33)14-32-16-31-25-23(32)24(28)29-15-30-25/h15-21H,3-14H2,1-2H3/t17?,18-,19?,20?,21+,26-,27-/m0/s1
InChIKeyZLINQMCJSRKETN-HKEYDZMASA-N
MW469.07 g/mol
LogP6.49
Rot. Bonds3

About 1-[(1S,4bR,10aS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-(6-chloropurin-7-yl)ethanone

1-[(1S,4bR,10aS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-(6-chloropurin-7-yl)ethanone (PubChem CID 166841764) has the molecular formula C27H37ClN4O and a molecular weight of 469.07 g/mol. Its IUPAC name is 1-[(1S,4bR,10aS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-(6-chloropurin-7-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,4bR,10aS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-(6-chloropurin-7-yl)ethanone
PubChem CID166841764
Molecular FormulaC27H37ClN4O
Molecular Weight469.07 g/mol
Exact Mass468.27
IUPAC Name1-[(1S,4bR,10aS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-(6-chloropurin-7-yl)ethanone
SMILESC[C@]12CCCCC1CC[C@@H]1C2CC[C@@]2(C)C1CCC[C@@H]2C(=O)Cn1cnc2ncnc(Cl)c21
InChIInChI=1S/C27H37ClN4O/c1-26-12-4-3-6-17(26)9-10-18-19-7-5-8-21(27(19,2)13-11-20(18)26)22(33)14-32-16-31-25-23(32)24(28)29-15-30-25/h15-21H,3-14H2,1-2H3/t17?,18-,19?,20?,21+,26-,27-/m0/s1
InChIKeyZLINQMCJSRKETN-HKEYDZMASA-N
XLogP6.49
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.07
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,4bR,10aS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-(6-chloropurin-7-yl)ethanone with MolForge

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Related Compounds

1-[(1S,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-purin-9-ylethanone
CID 166841757
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 140983658
1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoroethanone
CID 57254919
1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
CID 22296409
1-[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 58853049
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 70568002
1-[2-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-2-carbaldehyde
CID 87843320
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydrate
CID 140986703
(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 45043776
1-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-(1H-1,2,4-triazol-5-yloxy)ethanone
CID 154991456
1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;molecular hydrogen
CID 145168942
methyl (5R,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 125028363

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4bR,10aS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-(6-chloropurin-7-yl)ethanone?
The IUPAC name of 1-[(1S,4bR,10aS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-(6-chloropurin-7-yl)ethanone (CID 166841764) is 1-[(1S,4bR,10aS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-(6-chloropurin-7-yl)ethanone.
What is the SMILES notation for 1-[(1S,4bR,10aS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-(6-chloropurin-7-yl)ethanone?
The canonical SMILES for 1-[(1S,4bR,10aS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-(6-chloropurin-7-yl)ethanone is C[C@]12CCCCC1CC[C@@H]1C2CC[C@@]2(C)C1CCC[C@@H]2C(=O)Cn1cnc2ncnc(Cl)c21.
What is the InChIKey of 1-[(1S,4bR,10aS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-(6-chloropurin-7-yl)ethanone?
The InChIKey is ZLINQMCJSRKETN-HKEYDZMASA-N. The full InChI is InChI=1S/C27H37ClN4O/c1-26-12-4-3-6-17(26)9-10-18-19-7-5-8-21(27(19,2)13-11-20(18)26)22(33)14-32-16-31-25-23(32)24(28)29-15-30-25/h15-21H,3-14H2,1-2H3/t17?,18-,19?,20?,21+,26-,27-/m0/s1.
What are the key properties of 1-[(1S,4bR,10aS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-(6-chloropurin-7-yl)ethanone?
1-[(1S,4bR,10aS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-(6-chloropurin-7-yl)ethanone has a molecular weight of 469.07 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4bR,10aS,12aS)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysen-1-yl]-2-(6-chloropurin-7-yl)ethanone is sourced from PubChem (CID 166841764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).