(10-hydroxy-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)methyl acetate

C32H52O3 — CID 14777912

IUPAC(10-hydroxy-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)methyl acetate
SMILESCC(=O)OCC12CCC(C)(C)CC1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2
InChIInChI=1S/C32H52O3/c1-21(33)35-20-32-17-15-27(2,3)19-23(32)22-9-10-25-29(6)13-12-26(34)28(4,5)24(29)11-14-31(25,8)30(22,7)16-18-32/h9,23-26,34H,10-20H2,1-8H3
InChIKeyMOMZFICIDJEWQF-UHFFFAOYSA-N
MW484.77 g/mol
LogP7.71
Rot. Bonds2

About (10-hydroxy-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)methyl acetate

(10-hydroxy-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)methyl acetate (PubChem CID 14777912) has the molecular formula C32H52O3 and a molecular weight of 484.77 g/mol. Its IUPAC name is (10-hydroxy-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)methyl acetate.

Molecular Properties

Compound Name(10-hydroxy-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)methyl acetate
PubChem CID14777912
Molecular FormulaC32H52O3
Molecular Weight484.77 g/mol
Exact Mass484.39
IUPAC Name(10-hydroxy-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)methyl acetate
SMILESCC(=O)OCC12CCC(C)(C)CC1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2
InChIInChI=1S/C32H52O3/c1-21(33)35-20-32-17-15-27(2,3)19-23(32)22-9-10-25-29(6)13-12-26(34)28(4,5)24(29)11-14-31(25,8)30(22,7)16-18-32/h9,23-26,34H,10-20H2,1-8H3
InChIKeyMOMZFICIDJEWQF-UHFFFAOYSA-N
XLogP7.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (10-hydroxy-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)methyl acetate with MolForge

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Related Compounds

(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 126683483
(3S,6aR,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5317209
(6aR,6bS,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 146159149
(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-8a-(2-hydroxyethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 123681886
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162951759
(3R,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 163069302
(3S,6aR,6bS,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 6708529
(3S,6aR,6bS,8aR,12aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5352060
methyl (4aS,6aS,6bR,10S,12aR)-10-hydroxy-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 71078945
[(4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-diacetyloxy-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]methyl acetate
CID 15382798
(4aS,6aR,6aR,6bR,10S,12aR)-6a-(acetyloxymethyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 10649497
(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

Frequently Asked Questions

What is the IUPAC name of (10-hydroxy-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)methyl acetate?
The IUPAC name of (10-hydroxy-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)methyl acetate (CID 14777912) is (10-hydroxy-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)methyl acetate.
What is the SMILES notation for (10-hydroxy-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)methyl acetate?
The canonical SMILES for (10-hydroxy-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)methyl acetate is CC(=O)OCC12CCC(C)(C)CC1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2.
What is the InChIKey of (10-hydroxy-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)methyl acetate?
The InChIKey is MOMZFICIDJEWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O3/c1-21(33)35-20-32-17-15-27(2,3)19-23(32)22-9-10-25-29(6)13-12-26(34)28(4,5)24(29)11-14-31(25,8)30(22,7)16-18-32/h9,23-26,34H,10-20H2,1-8H3.
What are the key properties of (10-hydroxy-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)methyl acetate?
(10-hydroxy-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)methyl acetate has a molecular weight of 484.77 g/mol, XLogP of 7.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10-hydroxy-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)methyl acetate is sourced from PubChem (CID 14777912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).