[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

C33H50O — CID 145170721

IUPAC[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
SMILESC=CC.CC1(C)C(=C=O)CCC2(C)C1CCC1(C)C3CCC4(C=C5CC5)CCCC4C3CCC12
InChIInChI=1S/C30H44O.C3H6/c1-27(2)21(19-31)11-15-29(4)25(27)13-16-28(3)23-12-17-30(18-20-7-8-20)14-5-6-24(30)22(23)9-10-26(28)29;1-3-2/h18,22-26H,5-17H2,1-4H3;3H,1H2,2H3
InChIKeyNUAAMURUQDMCRZ-UHFFFAOYSA-N
MW462.76 g/mol
LogP9.12
Rot. Bonds1

About [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

[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 (PubChem CID 145170721) has the molecular formula C33H50O and a molecular weight of 462.76 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID145170721
Molecular FormulaC33H50O
Molecular Weight462.76 g/mol
Exact Mass462.39
IUPAC Name[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
SMILESC=CC.CC1(C)C(=C=O)CCC2(C)C1CCC1(C)C3CCC4(C=C5CC5)CCCC4C3CCC12
InChIInChI=1S/C30H44O.C3H6/c1-27(2)21(19-31)11-15-29(4)25(27)13-16-28(3)23-12-17-30(18-20-7-8-20)14-5-6-24(30)22(23)9-10-26(28)29;1-3-2/h18,22-26H,5-17H2,1-4H3;3H,1H2,2H3
InChIKeyNUAAMURUQDMCRZ-UHFFFAOYSA-N
XLogP9.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

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
(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
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
(3a-formyl-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate;1-(4-methoxyphenyl)-N-methylmethanamine;prop-1-ene
CID 145477782
(11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol
CID 144553365
(5b,11a-dimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-3a-yl)methanol;prop-1-ene
CID 143591302
formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene
CID 145170713
(13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine
CID 145361762
3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene
CID 143723527
benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene
CID 144681840
4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid
CID 123579960
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC.CC1(C)C(=C=O)CCC2(C)C1CCC1(C)C3CCC4(C=C5CC5)CCCC4C3CCC12.
What is the InChIKey of [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?
The InChIKey is NUAAMURUQDMCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O.C3H6/c1-27(2)21(19-31)11-15-29(4)25(27)13-16-28(3)23-12-17-30(18-20-7-8-20)14-5-6-24(30)22(23)9-10-26(28)29;1-3-2/h18,22-26H,5-17H2,1-4H3;3H,1H2,2H3.
What are the key properties of [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?
[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 has a molecular weight of 462.76 g/mol, XLogP of 9.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 145170721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).