7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde

C24H42O — CID 155751221

IUPAC7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde
SMILESCCC(C)CCC1(C)C(C)CCC2C1CCC1(C)C(C=O)CCCC21
InChIInChI=1S/C24H42O/c1-6-17(2)12-14-23(4)18(3)10-11-20-21-9-7-8-19(16-25)24(21,5)15-13-22(20)23/h16-22H,6-15H2,1-5H3
InChIKeyBZPFVICZAMMDJW-UHFFFAOYSA-N
MW346.60 g/mol
LogP6.90
Rot. Bonds5

About 7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde

7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde (PubChem CID 155751221) has the molecular formula C24H42O and a molecular weight of 346.60 g/mol. Its IUPAC name is 7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde.

Molecular Properties

Compound Name7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde
PubChem CID155751221
Molecular FormulaC24H42O
Molecular Weight346.60 g/mol
Exact Mass346.32
IUPAC Name7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde
SMILESCCC(C)CCC1(C)C(C)CCC2C1CCC1(C)C(C=O)CCCC21
InChIInChI=1S/C24H42O/c1-6-17(2)12-14-23(4)18(3)10-11-20-21-9-7-8-19(16-25)24(21,5)15-13-22(20)23/h16-22H,6-15H2,1-5H3
InChIKeyBZPFVICZAMMDJW-UHFFFAOYSA-N
XLogP6.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde 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

8-ethyl-3,3a,6,7-tetramethyl-6-(3-methylpent-4-enyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
CID 90729898
(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 129383555
(3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]
CID 166035430
3-(1-hydroxyethyl)-4,10-dimethyl-4-propyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 144553370
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl chloride;4-(6-ethyl-3a,6,7-trimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)pentanoic acid;oxalyl dichloride
CID 159133168
6,7,9a-trimethyl-6-(3-methylpentyl)-3-[(5S)-2,5,7-trimethyloct-6-en-3-yl]-1,2,3,3a,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one;ethane;propane
CID 142351134
17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 633941
8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1-carbaldehyde
CID 130035655
(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid
CID 175247701
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbaldehyde
CID 22860440
(4R,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
CID 102381504
(3S,4S,5S,10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162869715

Frequently Asked Questions

What is the IUPAC name of 7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde?
The IUPAC name of 7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde (CID 155751221) is 7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde.
What is the SMILES notation for 7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde?
The canonical SMILES for 7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde is CCC(C)CCC1(C)C(C)CCC2C1CCC1(C)C(C=O)CCCC21.
What is the InChIKey of 7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde?
The InChIKey is BZPFVICZAMMDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O/c1-6-17(2)12-14-23(4)18(3)10-11-20-21-9-7-8-19(16-25)24(21,5)15-13-22(20)23/h16-22H,6-15H2,1-5H3.
What are the key properties of 7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde?
7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde has a molecular weight of 346.60 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,10a-trimethyl-8-(3-methylpentyl)-1,2,3,4,4a,4b,5,6,7,8a,9,10-dodecahydrophenanthrene-1-carbaldehyde is sourced from PubChem (CID 155751221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).