(4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

C24H36 — CID 21032637

IUPAC(4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCCCC1CC[C@@H]2[C@H](CCC3CC(c4ccc(C)cc4)CC[C@H]32)C1
InChIInChI=1S/C24H36/c1-3-4-18-7-13-23-21(15-18)10-11-22-16-20(12-14-24(22)23)19-8-5-17(2)6-9-19/h5-6,8-9,18,20-24H,3-4,7,10-16H2,1-2H3/t18?,20?,21-,22?,23-,24-/m1/s1
InChIKeySUBLPMABAQGCQF-WNSFYAAGSA-N
MW324.55 g/mol
LogP7.12
Rot. Bonds3

About (4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

(4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (PubChem CID 21032637) has the molecular formula C24H36 and a molecular weight of 324.55 g/mol. Its IUPAC name is (4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.

Molecular Properties

Compound Name(4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
PubChem CID21032637
Molecular FormulaC24H36
Molecular Weight324.55 g/mol
Exact Mass324.28
IUPAC Name(4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCCCC1CC[C@@H]2[C@H](CCC3CC(c4ccc(C)cc4)CC[C@H]32)C1
InChIInChI=1S/C24H36/c1-3-4-18-7-13-23-21(15-18)10-11-22-16-20(12-14-24(22)23)19-8-5-17(2)6-9-19/h5-6,8-9,18,20-24H,3-4,7,10-16H2,1-2H3/t18?,20?,21-,22?,23-,24-/m1/s1
InChIKeySUBLPMABAQGCQF-WNSFYAAGSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22044576
1-methyl-4-[[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methyl]benzene
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1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)
CID 161029870
2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867836
2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837111
2-propyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384631
1-methyl-4-[3-[3-[3-(4-methylphenyl)cyclopentyl]propyl]cyclopentyl]benzene
CID 58122658
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045467
(4aS,4bS,7R,8aR,10aS)-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 21032762
(4aR,6R,8aR)-2-propyl-6-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
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2-[3-(4-methylphenyl)cyclopentyl]ethanamine
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Frequently Asked Questions

What is the IUPAC name of (4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The IUPAC name of (4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (CID 21032637) is (4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.
What is the SMILES notation for (4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The canonical SMILES for (4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is CCCC1CC[C@@H]2[C@H](CCC3CC(c4ccc(C)cc4)CC[C@H]32)C1.
What is the InChIKey of (4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The InChIKey is SUBLPMABAQGCQF-WNSFYAAGSA-N. The full InChI is InChI=1S/C24H36/c1-3-4-18-7-13-23-21(15-18)10-11-22-16-20(12-14-24(22)23)19-8-5-17(2)6-9-19/h5-6,8-9,18,20-24H,3-4,7,10-16H2,1-2H3/t18?,20?,21-,22?,23-,24-/m1/s1.
What are the key properties of (4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
(4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene has a molecular weight of 324.55 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is sourced from PubChem (CID 21032637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).