5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne

C28H42O2 — CID 145280151

IUPAC5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne
SMILESC#CC.CC1C(=O)CCC2(C)C1CCC1(C)C3CCC4(C=O)CCCC4C3CCC21
InChIInChI=1S/C25H38O2.C3H4/c1-16-18-8-12-24(3)19-9-14-25(15-26)11-4-5-20(25)17(19)6-7-22(24)23(18,2)13-10-21(16)27;1-3-2/h15-20,22H,4-14H2,1-3H3;1H,2H3
InChIKeyZVCXBRUTLHEPMH-UHFFFAOYSA-N
MW410.64 g/mol
LogP6.47
Rot. Bonds1

About 5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne

5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne (PubChem CID 145280151) has the molecular formula C28H42O2 and a molecular weight of 410.64 g/mol. Its IUPAC name is 5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne.

Molecular Properties

Compound Name5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne
PubChem CID145280151
Molecular FormulaC28H42O2
Molecular Weight410.64 g/mol
Exact Mass410.32
IUPAC Name5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne
SMILESC#CC.CC1C(=O)CCC2(C)C1CCC1(C)C3CCC4(C=O)CCCC4C3CCC21
InChIInChI=1S/C25H38O2.C3H4/c1-16-18-8-12-24(3)19-9-14-25(15-26)11-4-5-20(25)17(19)6-7-22(24)23(18,2)13-10-21(16)27;1-3-2/h15-20,22H,4-14H2,1-3H3;1H,2H3
InChIKeyZVCXBRUTLHEPMH-UHFFFAOYSA-N
XLogP6.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne with MolForge

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Related Compounds

5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
CID 143591346
5b,8,11a-trimethyl-1,2,3,3a,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-one
CID 126738157
(8R,9S,10R,13S,14S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57346149
(4S,5R,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99571796
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
[3a-(cyclopropylidenemethyl)-5b,8,8,11a-tetramethyl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ylidene]methanone;prop-1-ene
CID 145170721
[(10R,13S,17S)-4,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163656768
(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
(1R,4aR,5R,8aR)-5-hydroxy-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 130770333
(4S,5S,8S,9R,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162850105
17-ethyl-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 123815227
(NE)-N-[(5b,8,11a-trimethyl-9-nitroso-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methylidene]hydroxylamine;prop-1-ene
CID 143591407

Frequently Asked Questions

What is the IUPAC name of 5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne?
The IUPAC name of 5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne (CID 145280151) is 5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne.
What is the SMILES notation for 5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne?
The canonical SMILES for 5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne is C#CC.CC1C(=O)CCC2(C)C1CCC1(C)C3CCC4(C=O)CCCC4C3CCC21.
What is the InChIKey of 5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne?
The InChIKey is ZVCXBRUTLHEPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2.C3H4/c1-16-18-8-12-24(3)19-9-14-25(15-26)11-4-5-20(25)17(19)6-7-22(24)23(18,2)13-10-21(16)27;1-3-2/h15-20,22H,4-14H2,1-3H3;1H,2H3.
What are the key properties of 5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne?
5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne has a molecular weight of 410.64 g/mol, XLogP of 6.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5b,8,11a-trimethyl-9-oxo-2,3,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde;prop-1-yne is sourced from PubChem (CID 145280151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).