[4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate

C35H56O5 — CID 163074445

IUPAC[4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C2CC(C)(C)CC(O)C12CO
InChIInChI=1S/C35H56O5/c1-21(2)16-29(39)40-28-19-34(9)22(23-17-30(3,4)18-27(38)35(23,28)20-36)10-11-25-32(7)14-13-26(37)31(5,6)24(32)12-15-33(25,34)8/h10,16,23-28,36-38H,11-15,17-20H2,1-9H3
InChIKeyPZYQHGGPBRZGCH-UHFFFAOYSA-N
MW556.83 g/mol
LogP6.60
Rot. Bonds3

About [4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate

[4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate (PubChem CID 163074445) has the molecular formula C35H56O5 and a molecular weight of 556.83 g/mol. Its IUPAC name is [4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate
PubChem CID163074445
Molecular FormulaC35H56O5
Molecular Weight556.83 g/mol
Exact Mass556.41
IUPAC Name[4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C2CC(C)(C)CC(O)C12CO
InChIInChI=1S/C35H56O5/c1-21(2)16-29(39)40-28-19-34(9)22(23-17-30(3,4)18-27(38)35(23,28)20-36)10-11-25-32(7)14-13-26(37)31(5,6)24(32)12-15-33(25,34)8/h10,16,23-28,36-38H,11-15,17-20H2,1-9H3
InChIKeyPZYQHGGPBRZGCH-UHFFFAOYSA-N
XLogP6.60
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate with MolForge

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Related Compounds

[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 3-methylbut-2-enoate
CID 163025289
[4-acetyloxy-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 3-methylbut-2-enoate
CID 162959617
[(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2,3-dimethyloxirane-2-carboxylate
CID 11571099
[(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate
CID 46861829
[(3R,4R,4aR,5R,6aS,6bR,10S,12aS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,10,12a-octamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
CID 58936896
[(3R,4R,4aR,5R,6aS,6bR,10S,12aS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,10,12a-octamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate
CID 91035139
(10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl) acetate
CID 162943238
2-[(3R,4R,4aS,5R,6aS,6bR,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid
CID 53380496
methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-5-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 14059564
[(4aS,6aS,6bR,12aR)-6-acetyloxy-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate
CID 163339362
[(4aR,6aR,6aS,6bR,8aR,9S,12aR,14bS)-4,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate
CID 101426287
[(4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2R)-2-methylbutanoate
CID 162893762

Frequently Asked Questions

What is the IUPAC name of [4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate?
The IUPAC name of [4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate (CID 163074445) is [4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate?
The canonical SMILES for [4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C2CC(C)(C)CC(O)C12CO.
What is the InChIKey of [4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate?
The InChIKey is PZYQHGGPBRZGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O5/c1-21(2)16-29(39)40-28-19-34(9)22(23-17-30(3,4)18-27(38)35(23,28)20-36)10-11-25-32(7)14-13-26(37)31(5,6)24(32)12-15-33(25,34)8/h10,16,23-28,36-38H,11-15,17-20H2,1-9H3.
What are the key properties of [4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate?
[4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate has a molecular weight of 556.83 g/mol, XLogP of 6.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 163074445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).