(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate

C39H56O2 — CID 162865983

IUPAC(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate
SMILESCC1(C)C=C2C3CCC4C5(C)CCC(OC(=O)C=Cc6ccccc6)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1
InChIInChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-14,17,26,28,30-32H,15-16,18-25H2,1-8H3
InChIKeyWWIUVLNRTOHDES-UHFFFAOYSA-N
MW556.88 g/mol
LogP10.43
Rot. Bonds3

About (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate

(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate (PubChem CID 162865983) has the molecular formula C39H56O2 and a molecular weight of 556.88 g/mol. Its IUPAC name is (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate
PubChem CID162865983
Molecular FormulaC39H56O2
Molecular Weight556.88 g/mol
Exact Mass556.43
IUPAC Name(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate
SMILESCC1(C)C=C2C3CCC4C5(C)CCC(OC(=O)C=Cc6ccccc6)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1
InChIInChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-14,17,26,28,30-32H,15-16,18-25H2,1-8H3
InChIKeyWWIUVLNRTOHDES-UHFFFAOYSA-N
XLogP10.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.88
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate with MolForge

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Related Compounds

[(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 53248580
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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-9-yl] (E)-3-phenylprop-2-enoate
CID 162949778
[(1R,3aR,5aR,5bR,7aR,11aR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-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-9-yl] 3-phenylprop-2-enoate
CID 68545672
(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3,6-dimethylocta-3,6-dienoate
CID 163128786
[(6aR,6aR,6bR,8aR,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] 3-phenylprop-2-enoate
CID 91233497
[(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate
CID 171156988
[(3R,4aS,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-phenylprop-2-enoate
CID 162942749
(3R,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one
CID 162905400
3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one
CID 162905399
[(1R,4S,5R,8S,10R,13R,14S,17S,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate
CID 163078624
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 24813825
4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene-2,3-diol
CID 23132192

Frequently Asked Questions

What is the IUPAC name of (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate?
The IUPAC name of (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate (CID 162865983) is (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate.
What is the SMILES notation for (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate?
The canonical SMILES for (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate is CC1(C)C=C2C3CCC4C5(C)CCC(OC(=O)C=Cc6ccccc6)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1.
What is the InChIKey of (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate?
The InChIKey is WWIUVLNRTOHDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-14,17,26,28,30-32H,15-16,18-25H2,1-8H3.
What are the key properties of (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate?
(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate has a molecular weight of 556.88 g/mol, XLogP of 10.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate is sourced from PubChem (CID 162865983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).