methyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C32H52O3 — CID 163067282

IUPACmethyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)[C@H](C)[C@H]1C1=CC[C@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H52O3/c1-20-25-21-10-11-23-29(6)14-13-24(33)28(4,5)22(29)12-15-31(23,8)30(21,7)17-19-32(25,26(34)35-9)18-16-27(20,2)3/h10,20,22-25,33H,11-19H2,1-9H3/t20-,22+,23+,24+,25+,29+,30-,31-,32+/m1/s1
InChIKeyPUMIAHVNUQWGRX-YQBXMWDDSA-N
MW484.77 g/mol
LogP7.57
Rot. Bonds1

About methyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

methyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 163067282) has the molecular formula C32H52O3 and a molecular weight of 484.77 g/mol. Its IUPAC name is methyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID163067282
Molecular FormulaC32H52O3
Molecular Weight484.77 g/mol
Exact Mass484.39
IUPAC Namemethyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)[C@H](C)[C@H]1C1=CC[C@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H52O3/c1-20-25-21-10-11-23-29(6)14-13-24(33)28(4,5)22(29)12-15-31(23,8)30(21,7)17-19-32(25,26(34)35-9)18-16-27(20,2)3/h10,20,22-25,33H,11-19H2,1-9H3/t20-,22+,23+,24+,25+,29+,30-,31-,32+/m1/s1
InChIKeyPUMIAHVNUQWGRX-YQBXMWDDSA-N
XLogP7.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate with MolForge

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Related Compounds

methyl (1R,4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-1,10-dihydroxy-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 163052375
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
methyl 1,10-dihydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
CID 163067185
methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162924497
methyl (1S,4aR,6aS,6aS,6bR,8aR,10R,12aR,14bS)-10-acetyloxy-1-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 162864862
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
CID 14888787
propan-2-yl (1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-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-carboxylate
CID 45257229
(2-amino-2-oxoethyl) (1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-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-carboxylate
CID 167310054
2-aminoethyl (1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-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-carboxylate
CID 167310052
(1R,2R,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-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 162948470
(1R,2R,4aR,6aS,6aS,6bS,8aR,10R,12aR,14bR)-10-hydroxy-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 6604209
(4aR,6aS,6aS,6bS,8aR,12aR,14bS)-10-hydroxy-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 162948466

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of methyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 163067282) is methyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for methyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for methyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)[C@H](C)[C@H]1C1=CC[C@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is PUMIAHVNUQWGRX-YQBXMWDDSA-N. The full InChI is InChI=1S/C32H52O3/c1-20-25-21-10-11-23-29(6)14-13-24(33)28(4,5)22(29)12-15-31(23,8)30(21,7)17-19-32(25,26(34)35-9)18-16-27(20,2)3/h10,20,22-25,33H,11-19H2,1-9H3/t20-,22+,23+,24+,25+,29+,30-,31-,32+/m1/s1.
What are the key properties of methyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
methyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 484.77 g/mol, XLogP of 7.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 163067282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).