[(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate

C31H48O3 — CID 89312725

IUPAC[(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
SMILESC=C(C)C1CC[C@]2(COC(C)=O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)[C@H](C)C5CC[C@]43C)C12
InChIInChI=1S/C31H48O3/c1-19(2)22-10-15-31(18-34-21(4)32)17-16-29(6)24(27(22)31)8-9-26-28(5)13-12-25(33)20(3)23(28)11-14-30(26,29)7/h20,22-24,26-27H,1,8-18H2,2-7H3/t20-,22?,23?,24?,26?,27?,28+,29-,30-,31-/m1/s1
InChIKeySQLGBWNPOQFPJP-QHAPYYQHSA-N
MW468.72 g/mol
LogP7.39
Rot. Bonds3

About [(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate

[(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate (PubChem CID 89312725) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
PubChem CID89312725
Molecular FormulaC31H48O3
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Name[(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
SMILESC=C(C)C1CC[C@]2(COC(C)=O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)[C@H](C)C5CC[C@]43C)C12
InChIInChI=1S/C31H48O3/c1-19(2)22-10-15-31(18-34-21(4)32)17-16-29(6)24(27(22)31)8-9-26-28(5)13-12-25(33)20(3)23(28)11-14-30(26,29)7/h20,22-24,26-27H,1,8-18H2,2-7H3/t20-,22?,23?,24?,26?,27?,28+,29-,30-,31-/m1/s1
InChIKeySQLGBWNPOQFPJP-QHAPYYQHSA-N
XLogP7.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate with MolForge

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Related Compounds

[(1S,3aS,5aR,5bS,7aR,11aS,11bR,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 11908322
[(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 89312955
(1R,3aS,5aR,5bR,7aS,8R,11aS,11bR,13aR,13bR)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 118715313
[3a-(acetyloxymethyl)-5a,5b,8,9,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-8-yl]methyl acetate
CID 91176498
[(5aR,5bR,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 46397465
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 163012330
[(1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 124898896
[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 124512251
[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 137325773
[9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 90728245
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(methoxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 89327623
5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 91207062

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate?
The IUPAC name of [(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate (CID 89312725) is [(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate.
What is the SMILES notation for [(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate?
The canonical SMILES for [(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate is C=C(C)C1CC[C@]2(COC(C)=O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)[C@H](C)C5CC[C@]43C)C12.
What is the InChIKey of [(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate?
The InChIKey is SQLGBWNPOQFPJP-QHAPYYQHSA-N. The full InChI is InChI=1S/C31H48O3/c1-19(2)22-10-15-31(18-34-21(4)32)17-16-29(6)24(27(22)31)8-9-26-28(5)13-12-25(33)20(3)23(28)11-14-30(26,29)7/h20,22-24,26-27H,1,8-18H2,2-7H3/t20-,22?,23?,24?,26?,27?,28+,29-,30-,31-/m1/s1.
What are the key properties of [(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate?
[(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate has a molecular weight of 468.72 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,5aR,5bR,8R,11aS)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate is sourced from PubChem (CID 89312725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).