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

C27H38N4O2 — CID 166841757

IUPAC1-[(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
SMILESC[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1C3CCC[C@H](C(=O)Cn4cnc5cncnc54)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C27H38N4O2/c1-26-10-8-18(32)12-17(26)6-7-19-20-4-3-5-22(27(20,2)11-9-21(19)26)24(33)14-31-16-30-23-13-28-15-29-25(23)31/h13,15-22,32H,3-12,14H2,1-2H3/t17-,18+,19-,20?,21-,22+,26-,27-/m0/s1
InChIKeyOOCNNOFXEQXCEM-NLERYJAYSA-N
MW450.63 g/mol
LogP4.81
Rot. Bonds3

About 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

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 (PubChem CID 166841757) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID166841757
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC Name1-[(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
SMILESC[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1C3CCC[C@H](C(=O)Cn4cnc5cncnc54)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C27H38N4O2/c1-26-10-8-18(32)12-17(26)6-7-19-20-4-3-5-22(27(20,2)11-9-21(19)26)24(33)14-31-16-30-23-13-28-15-29-25(23)31/h13,15-22,32H,3-12,14H2,1-2H3/t17-,18+,19-,20?,21-,22+,26-,27-/m0/s1
InChIKeyOOCNNOFXEQXCEM-NLERYJAYSA-N
XLogP4.81
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
2-hydroxy-1-[(3S,5R,8R,9S,10S,13S,14S)-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]ethanone
CID 10125848
1-[(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-pyrazol-1-ylethanone
CID 69464289
1-[(1S,4aS,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-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone
CID 164708100
1-[(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]propan-1-one
CID 68517833
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
1-[(3S,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]-3-pyridin-3-ylpropan-1-one
CID 129093201
2-chloro-1-[(3R,5S,8S,9R,10S,13S,14S,17R)-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]ethanone
CID 125029051
1-[(3R,5R,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-pyridin-4-ylsulfinylethanone
CID 21310325
2-amino-1-[(8R,9R,10S,13S,14S)-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]ethanone
CID 69048654
1-[3-(methoxymethyl)-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-(2-methylimidazol-1-yl)ethanone
CID 145065218
2-hydroxy-1-[(3R,5S,9S,14S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90251779

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1C3CCC[C@H](C(=O)Cn4cnc5cncnc54)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is OOCNNOFXEQXCEM-NLERYJAYSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-26-10-8-18(32)12-17(26)6-7-19-20-4-3-5-22(27(20,2)11-9-21(19)26)24(33)14-31-16-30-23-13-28-15-29-25(23)31/h13,15-22,32H,3-12,14H2,1-2H3/t17-,18+,19-,20?,21-,22+,26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.63 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166841757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).