(4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene

C24H38 — CID 23256690

IUPAC(4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene
SMILESCC1=CCC[C@]2(C)[C@@H]1CC=C1[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C24H38/c1-17-8-7-11-23(5)18(17)9-10-19-20-16-21(2,3)12-13-22(20,4)14-15-24(19,23)6/h8,10,18,20H,7,9,11-16H2,1-6H3/t18-,20+,22-,23-,24-/m1/s1
InChIKeyGQFGWUOYUZBTDM-ROKMFXFQSA-N
MW326.57 g/mol
LogP7.31
Rot. Bonds

About (4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene

(4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene (PubChem CID 23256690) has the molecular formula C24H38 and a molecular weight of 326.57 g/mol. Its IUPAC name is (4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene.

Molecular Properties

Compound Name(4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene
PubChem CID23256690
Molecular FormulaC24H38
Molecular Weight326.57 g/mol
Exact Mass326.30
IUPAC Name(4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene
SMILESCC1=CCC[C@]2(C)[C@@H]1CC=C1[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C24H38/c1-17-8-7-11-23(5)18(17)9-10-19-20-16-21(2,3)12-13-22(20,4)14-15-24(19,23)6/h8,10,18,20H,7,9,11-16H2,1-6H3/t18-,20+,22-,23-,24-/m1/s1
InChIKeyGQFGWUOYUZBTDM-ROKMFXFQSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene with MolForge

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Related Compounds

(4aS,6aR,6bS,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene
CID 15427754
(5aR,5bS,7aR,11aR,13aR,13bR)-5a,5b,7a,10,10,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,8,9,11,11a,13,13a-dodecahydrocyclopenta[a]chrysene
CID 101281086
4,4,6a,6b,8a,11,11,14b-octamethyl-2,6,7,8,9,10,12,12a,14,14a-decahydro-1H-picen-3-one
CID 162906292
(3R,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 163069302
(3S,6aR,6bS,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 6708529
(3S,6aR,6bS,8aR,12aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5352060
(3S,5S,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,5-diol
CID 90967012
(4aS,6aS,6bR,8aS,12aS,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 154827960
(3S,4R,6aR,6bS,8aR,12aS,14aR,14bR)-4-(1-hydroxyethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 21136261
(3S,6aR,6bS,8aR,12aS,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene
CID 24810892
(4aR,5R,6aR,6bS,8aR,12aS,14aS,14bR)-5-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 162927462
(1R,3S,4R,4aR,6aR,6bS,8aR,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-1,3-diol
CID 102239528

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene?
The IUPAC name of (4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene (CID 23256690) is (4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene.
What is the SMILES notation for (4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene?
The canonical SMILES for (4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene is CC1=CCC[C@]2(C)[C@@H]1CC=C1[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene?
The InChIKey is GQFGWUOYUZBTDM-ROKMFXFQSA-N. The full InChI is InChI=1S/C24H38/c1-17-8-7-11-23(5)18(17)9-10-19-20-16-21(2,3)12-13-22(20,4)14-15-24(19,23)6/h8,10,18,20H,7,9,11-16H2,1-6H3/t18-,20+,22-,23-,24-/m1/s1.
What are the key properties of (4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene?
(4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene has a molecular weight of 326.57 g/mol, XLogP of 7.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,10aR,10bS,12aR)-3,3,7,10a,10b,12a-hexamethyl-1,2,4,4a,6,6a,9,10,11,12-decahydrochrysene is sourced from PubChem (CID 23256690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).