ethane;4-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal

C26H44O — CID 142333021

IUPACethane;4-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal
SMILESCC.CC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCC=O)CCC32)C1
InChIInChI=1S/C24H38O.C2H6/c1-17-11-13-24(3)19(16-17)7-9-20-21-10-8-18(6-4-5-15-25)23(21,2)14-12-22(20)24;1-2/h7,15,17-18,20-22H,4-6,8-14,16H2,1-3H3;1-2H3
InChIKeyJUMDWKBCVNCQIJ-UHFFFAOYSA-N
MW372.64 g/mol
LogP7.60
Rot. Bonds4

About ethane;4-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal

ethane;4-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal (PubChem CID 142333021) has the molecular formula C26H44O and a molecular weight of 372.64 g/mol. Its IUPAC name is ethane;4-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal.

Molecular Properties

Compound Nameethane;4-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal
PubChem CID142333021
Molecular FormulaC26H44O
Molecular Weight372.64 g/mol
Exact Mass372.34
IUPAC Nameethane;4-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal
SMILESCC.CC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCC=O)CCC32)C1
InChIInChI=1S/C24H38O.C2H6/c1-17-11-13-24(3)19(16-17)7-9-20-21-10-8-18(6-4-5-15-25)23(21,2)14-12-22(20)24;1-2/h7,15,17-18,20-22H,4-6,8-14,16H2,1-3H3;1-2H3
InChIKeyJUMDWKBCVNCQIJ-UHFFFAOYSA-N
XLogP7.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;4-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal 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

ethane;(9S,14S,17S)-17-icosyl-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 171107480
ethane;(9S,10R,13R,14S,17S)-3,10,13-trimethyl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 144954848
(3S)-3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 144759476
prop-1-yne;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 168956419
(3R)-3-[(3S,10R,13R,17R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal
CID 118133598
5-[[(10R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]pentanal
CID 170108943
(3S,10R,13R,17S)-17-(4-cyclobutylbutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 168939525
3,4-dihydroxypentanenitrile;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 176575134
(3S,8S,9S,10R,13R,14S,17S)-17-hexyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146180832
ethane;17-[4-(1-hydroxycyclopropyl)butyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939557
ethane;17-[4-(1-hydroxycyclopropyl)butyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230500
ethane;(3S,8S,10R)-17-[(5S)-6-hydroxy-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230534

Frequently Asked Questions

What is the IUPAC name of ethane;4-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal?
The IUPAC name of ethane;4-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal (CID 142333021) is ethane;4-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal.
What is the SMILES notation for ethane;4-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal?
The canonical SMILES for ethane;4-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal is CC.CC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCC=O)CCC32)C1.
What is the InChIKey of ethane;4-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal?
The InChIKey is JUMDWKBCVNCQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O.C2H6/c1-17-11-13-24(3)19(16-17)7-9-20-21-10-8-18(6-4-5-15-25)23(21,2)14-12-22(20)24;1-2/h7,15,17-18,20-22H,4-6,8-14,16H2,1-3H3;1-2H3.
What are the key properties of ethane;4-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal?
ethane;4-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal has a molecular weight of 372.64 g/mol, XLogP of 7.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal is sourced from PubChem (CID 142333021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).