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

C29H46O3 — CID 123887380

IUPACmethyl 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
SMILESCOC(=O)C12CCC(C)CC1C1=CCC3C(C)(CCC4C(C)(C)C(O)CCC43C)C1CC2
InChIInChI=1S/C29H46O3/c1-18-9-15-29(25(31)32-6)16-10-20-19(21(29)17-18)7-8-23-27(20,4)13-11-22-26(2,3)24(30)12-14-28(22,23)5/h7,18,20-24,30H,8-17H2,1-6H3
InChIKeyLEKFCOJQWFELAI-UHFFFAOYSA-N
MW442.68 g/mol
LogP6.54
Rot. Bonds1

About 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

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 (PubChem CID 123887380) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID123887380
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Namemethyl 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
SMILESCOC(=O)C12CCC(C)CC1C1=CCC3C(C)(CCC4C(C)(C)C(O)CCC43C)C1CC2
InChIInChI=1S/C29H46O3/c1-18-9-15-29(25(31)32-6)16-10-20-19(21(29)17-18)7-8-23-27(20,4)13-11-22-26(2,3)24(30)12-14-28(22,23)5/h7,18,20-24,30H,8-17H2,1-6H3
InChIKeyLEKFCOJQWFELAI-UHFFFAOYSA-N
XLogP6.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 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
(10S)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
CID 142492675
(14bS)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;ethane
CID 145052176
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
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162928990
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
[(3R,4R,4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate
CID 139428220
(4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-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 118328204
3,12-dihydroxy-4,6a,11,12,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,11,12a,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
CID 163067191
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 (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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C12CCC(C)CC1C1=CCC3C(C)(CCC4C(C)(C)C(O)CCC43C)C1CC2.
What is the InChIKey of 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?
The InChIKey is LEKFCOJQWFELAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O3/c1-18-9-15-29(25(31)32-6)16-10-20-19(21(29)17-18)7-8-23-27(20,4)13-11-22-26(2,3)24(30)12-14-28(22,23)5/h7,18,20-24,30H,8-17H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 442.68 g/mol, XLogP of 6.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123887380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).