(4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene

C25H44 — CID 155752651

IUPAC(4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene
SMILESCCCC1CCC2(C)C(CC[C@@H]3C2CC[C@]2(C)C(CC)CCCC32)C1
InChIInChI=1S/C25H44/c1-5-8-18-13-15-25(4)20(17-18)11-12-21-22-10-7-9-19(6-2)24(22,3)16-14-23(21)25/h18-23H,5-17H2,1-4H3/t18?,19?,20?,21-,22?,23?,24+,25?/m0/s1
InChIKeyDORFIMNGBGVKTO-OXRCAXIBSA-N
MW344.63 g/mol
LogP7.86
Rot. Bonds3

About (4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene

(4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene (PubChem CID 155752651) has the molecular formula C25H44 and a molecular weight of 344.63 g/mol. Its IUPAC name is (4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene.

Molecular Properties

Compound Name(4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene
PubChem CID155752651
Molecular FormulaC25H44
Molecular Weight344.63 g/mol
Exact Mass344.34
IUPAC Name(4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene
SMILESCCCC1CCC2(C)C(CC[C@@H]3C2CC[C@]2(C)C(CC)CCCC32)C1
InChIInChI=1S/C25H44/c1-5-8-18-13-15-25(4)20(17-18)11-12-21-22-10-7-9-19(6-2)24(22,3)16-14-23(21)25/h18-23H,5-17H2,1-4H3/t18?,19?,20?,21-,22?,23?,24+,25?/m0/s1
InChIKeyDORFIMNGBGVKTO-OXRCAXIBSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.63
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene with MolForge

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Related Compounds

5-[(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentan-1-ol
CID 123555643
3-ethyl-17-hexyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 178033741
3-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 123606808
(8S,9R,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 173313669
(3S,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11630869
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125027754
acetic acid;(3R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 21128473
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydrate
CID 174872593
(13R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanamine
CID 143162291
(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145022140
(5R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154119295
2-(3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 20683752

Frequently Asked Questions

What is the IUPAC name of (4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene?
The IUPAC name of (4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene (CID 155752651) is (4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene.
What is the SMILES notation for (4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene?
The canonical SMILES for (4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene is CCCC1CCC2(C)C(CC[C@@H]3C2CC[C@]2(C)C(CC)CCCC32)C1.
What is the InChIKey of (4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene?
The InChIKey is DORFIMNGBGVKTO-OXRCAXIBSA-N. The full InChI is InChI=1S/C25H44/c1-5-8-18-13-15-25(4)20(17-18)11-12-21-22-10-7-9-19(6-2)24(22,3)16-14-23(21)25/h18-23H,5-17H2,1-4H3/t18?,19?,20?,21-,22?,23?,24+,25?/m0/s1.
What are the key properties of (4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene?
(4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene has a molecular weight of 344.63 g/mol, XLogP of 7.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene is sourced from PubChem (CID 155752651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).