1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine

C28H49N — CID 144681855

IUPAC1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine
SMILESCCC1(C)CCC2C(CCC3C2(C)CCC2C(C)(C)C=CCC23C)C1CC(C)N
InChIInChI=1S/C28H49N/c1-8-26(5)16-12-21-20(22(26)18-19(2)29)10-11-24-27(21,6)17-13-23-25(3,4)14-9-15-28(23,24)7/h9,14,19-24H,8,10-13,15-18,29H2,1-7H3
InChIKeyROYSAFAZFXARKA-UHFFFAOYSA-N
MW399.71 g/mol
LogP7.60
Rot. Bonds3

About 1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine

1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine (PubChem CID 144681855) has the molecular formula C28H49N and a molecular weight of 399.71 g/mol. Its IUPAC name is 1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine
PubChem CID144681855
Molecular FormulaC28H49N
Molecular Weight399.71 g/mol
Exact Mass399.39
IUPAC Name1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine
SMILESCCC1(C)CCC2C(CCC3C2(C)CCC2C(C)(C)C=CCC23C)C1CC(C)N
InChIInChI=1S/C28H49N/c1-8-26(5)16-12-21-20(22(26)18-19(2)29)10-11-24-27(21,6)17-13-23-25(3,4)14-9-15-28(23,24)7/h9,14,19-24H,8,10-13,15-18,29H2,1-7H3
InChIKeyROYSAFAZFXARKA-UHFFFAOYSA-N
XLogP7.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.71
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine with MolForge

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Related Compounds

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CID 91700631
(3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one
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benzyl 5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 131968026
(2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate
CID 143591284
(1S,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene
CID 125030556
(5aR,7aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine
CID 144944908
[(1R,4aR,4bR,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
CID 162817721
2-[8-(acetyloxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethyl acetate
CID 78200737
[(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
CID 132987717
3a-ethyl-5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
CID 145495276
4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane
CID 145170809
(5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 10502684

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine?
The IUPAC name of 1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine (CID 144681855) is 1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine.
What is the SMILES notation for 1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine?
The canonical SMILES for 1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine is CCC1(C)CCC2C(CCC3C2(C)CCC2C(C)(C)C=CCC23C)C1CC(C)N.
What is the InChIKey of 1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine?
The InChIKey is ROYSAFAZFXARKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N/c1-8-26(5)16-12-21-20(22(26)18-19(2)29)10-11-24-27(21,6)17-13-23-25(3,4)14-9-15-28(23,24)7/h9,14,19-24H,8,10-13,15-18,29H2,1-7H3.
What are the key properties of 1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine?
1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine has a molecular weight of 399.71 g/mol, XLogP of 7.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine is sourced from PubChem (CID 144681855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).