(4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene

C27H48 — CID 162856905

IUPAC(4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene
SMILESCCC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C27H48/c1-8-14-24(4)16-10-18-26(6)21(24)11-12-22-25(5)17-9-15-23(2,3)20(25)13-19-27(22,26)7/h20-22H,8-19H2,1-7H3/t20-,21+,22+,24-,25-,26+,27+/m0/s1
InChIKeyPLFOYKFPFYCBNQ-ZEFLZXIKSA-N
MW372.68 g/mol
LogP8.64
Rot. Bonds2

About (4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene

(4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene (PubChem CID 162856905) has the molecular formula C27H48 and a molecular weight of 372.68 g/mol. Its IUPAC name is (4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene.

Molecular Properties

Compound Name(4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene
PubChem CID162856905
Molecular FormulaC27H48
Molecular Weight372.68 g/mol
Exact Mass372.38
IUPAC Name(4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene
SMILESCCC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C27H48/c1-8-14-24(4)16-10-18-26(6)21(24)11-12-22-25(5)17-9-15-23(2,3)20(25)13-19-27(22,26)7/h20-22H,8-19H2,1-7H3/t20-,21+,22+,24-,25-,26+,27+/m0/s1
InChIKeyPLFOYKFPFYCBNQ-ZEFLZXIKSA-N
XLogP8.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.68
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3-ethyl-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene
CID 124936291
(3R,3aR,5aR,5bR,11aS,13bS)-3-ethyl-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene
CID 91747701
(3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene
CID 11972559
(4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol
CID 101248968
1-[(3R,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone
CID 21159071
(2R)-2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propane-1,2-diol
CID 162893844
(1S)-1-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanol
CID 162886784
(1R,2S,5R,6S,11S,14R,15R,18S,19S,20S)-6,10,10,14,15,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-20-ol
CID 163040701
5a,5b,8,8,11a,13b-hexamethyl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene
CID 14283221
2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 14264198
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
CID 15819211
2-[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13bS)-5a,5b,8,8,11a-pentamethyl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3-yl]propan-2-ol
CID 11246995

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene?
The IUPAC name of (4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene (CID 162856905) is (4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene.
What is the SMILES notation for (4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene?
The canonical SMILES for (4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene is CCC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene?
The InChIKey is PLFOYKFPFYCBNQ-ZEFLZXIKSA-N. The full InChI is InChI=1S/C27H48/c1-8-14-24(4)16-10-18-26(6)21(24)11-12-22-25(5)17-9-15-23(2,3)20(25)13-19-27(22,26)7/h20-22H,8-19H2,1-7H3/t20-,21+,22+,24-,25-,26+,27+/m0/s1.
What are the key properties of (4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene?
(4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene has a molecular weight of 372.68 g/mol, XLogP of 8.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene is sourced from PubChem (CID 162856905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).