(4,4,6a,11,14b-pentamethyl-8a-prop-2-enyl-1,2,3,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) pent-4-ynoate;formic acid;methane

C37H58O4 — CID 144908716

IUPAC(4,4,6a,11,14b-pentamethyl-8a-prop-2-enyl-1,2,3,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) pent-4-ynoate;formic acid;methane
SMILESC.C#CCCC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(CC=C)CCC(C)CC5C4=CCC32)C1(C)C.O=CO
InChIInChI=1S/C35H52O2.CH2O2.CH4/c1-8-10-11-31(36)37-30-17-20-34(7)28(32(30,4)5)16-19-33(6)26-15-22-35(18-9-2)21-14-24(3)23-27(35)25(26)12-13-29(33)34;2-1-3;/h1,9,12,24,26-30H,2,10-11,13-23H2,3-7H3;1H,(H,2,3);1H4
InChIKeyIVZCPPARKHIJMA-UHFFFAOYSA-N
MW566.87 g/mol
LogP9.25
Rot. Bonds5

About (4,4,6a,11,14b-pentamethyl-8a-prop-2-enyl-1,2,3,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) pent-4-ynoate;formic acid;methane

(4,4,6a,11,14b-pentamethyl-8a-prop-2-enyl-1,2,3,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) pent-4-ynoate;formic acid;methane (PubChem CID 144908716) has the molecular formula C37H58O4 and a molecular weight of 566.87 g/mol. Its IUPAC name is (4,4,6a,11,14b-pentamethyl-8a-prop-2-enyl-1,2,3,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) pent-4-ynoate;formic acid;methane.

Molecular Properties

Compound Name(4,4,6a,11,14b-pentamethyl-8a-prop-2-enyl-1,2,3,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) pent-4-ynoate;formic acid;methane
PubChem CID144908716
Molecular FormulaC37H58O4
Molecular Weight566.87 g/mol
Exact Mass566.43
IUPAC Name(4,4,6a,11,14b-pentamethyl-8a-prop-2-enyl-1,2,3,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) pent-4-ynoate;formic acid;methane
SMILESC.C#CCCC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(CC=C)CCC(C)CC5C4=CCC32)C1(C)C.O=CO
InChIInChI=1S/C35H52O2.CH2O2.CH4/c1-8-10-11-31(36)37-30-17-20-34(7)28(32(30,4)5)16-19-33(6)26-15-22-35(18-9-2)21-14-24(3)23-27(35)25(26)12-13-29(33)34;2-1-3;/h1,9,12,24,26-30H,2,10-11,13-23H2,3-7H3;1H,(H,2,3);1H4
InChIKeyIVZCPPARKHIJMA-UHFFFAOYSA-N
XLogP9.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4,4,6a,11,14b-pentamethyl-8a-prop-2-enyl-1,2,3,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) pent-4-ynoate;formic acid;methane with MolForge

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Related Compounds

prop-2-ynyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate
CID 144908720
methyl 10-hydroxy-2,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylate
CID 123887380
[(3S,6aR,8aS,12aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 134815278
2,4a,6b,9,9,12a-hexamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene;ethane
CID 143713714
2,6b,9,9,12a-pentamethyl-10-[(Z)-3,4,5-trihydroxy-2-methylhex-2-enoyl]-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
CID 174062079
10-(3,5-dihydroxyoxan-2-yl)oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 155378531
[(3S,9R,10R,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22212554
5-(6-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoic acid
CID 162991598
[(3S,4aS,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 162953233
(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,14bS)-10-(5-carboxypentanoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 145092657
[(3S,6R,8S,11R,12S,15R,16R,19S,21R)-19-acetyloxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] 3-(3,4-diacetyloxyphenyl)propanoate
CID 162986720
3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid
CID 85418700

Frequently Asked Questions

What is the IUPAC name of (4,4,6a,11,14b-pentamethyl-8a-prop-2-enyl-1,2,3,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) pent-4-ynoate;formic acid;methane?
The IUPAC name of (4,4,6a,11,14b-pentamethyl-8a-prop-2-enyl-1,2,3,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) pent-4-ynoate;formic acid;methane (CID 144908716) is (4,4,6a,11,14b-pentamethyl-8a-prop-2-enyl-1,2,3,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) pent-4-ynoate;formic acid;methane.
What is the SMILES notation for (4,4,6a,11,14b-pentamethyl-8a-prop-2-enyl-1,2,3,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) pent-4-ynoate;formic acid;methane?
The canonical SMILES for (4,4,6a,11,14b-pentamethyl-8a-prop-2-enyl-1,2,3,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) pent-4-ynoate;formic acid;methane is C.C#CCCC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(CC=C)CCC(C)CC5C4=CCC32)C1(C)C.O=CO.
What is the InChIKey of (4,4,6a,11,14b-pentamethyl-8a-prop-2-enyl-1,2,3,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) pent-4-ynoate;formic acid;methane?
The InChIKey is IVZCPPARKHIJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O2.CH2O2.CH4/c1-8-10-11-31(36)37-30-17-20-34(7)28(32(30,4)5)16-19-33(6)26-15-22-35(18-9-2)21-14-24(3)23-27(35)25(26)12-13-29(33)34;2-1-3;/h1,9,12,24,26-30H,2,10-11,13-23H2,3-7H3;1H,(H,2,3);1H4.
What are the key properties of (4,4,6a,11,14b-pentamethyl-8a-prop-2-enyl-1,2,3,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) pent-4-ynoate;formic acid;methane?
(4,4,6a,11,14b-pentamethyl-8a-prop-2-enyl-1,2,3,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) pent-4-ynoate;formic acid;methane has a molecular weight of 566.87 g/mol, XLogP of 9.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,6a,11,14b-pentamethyl-8a-prop-2-enyl-1,2,3,4a,5,6,6b,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl) pent-4-ynoate;formic acid;methane is sourced from PubChem (CID 144908716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).