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

C36H56O7 — CID 162945603

IUPACmethyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC)[C@@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C36H56O7/c1-22(37)42-21-33(6)27-13-14-35(8)28(32(27,5)20-26(40-9)29(33)43-23(2)38)12-11-24-25-19-31(3,4)15-17-36(25,30(39)41-10)18-16-34(24,35)7/h11,25-29H,12-21H2,1-10H3/t25-,26+,27+,28+,29+,32-,33-,34+,35+,36-/m0/s1
InChIKeyIJKSALWTDWSNHO-FSRQCFLKSA-N
MW600.84 g/mol
LogP7.06
Rot. Bonds5

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

methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 162945603) has the molecular formula C36H56O7 and a molecular weight of 600.84 g/mol. Its IUPAC name is methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID162945603
Molecular FormulaC36H56O7
Molecular Weight600.84 g/mol
Exact Mass600.40
IUPAC Namemethyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC)[C@@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C36H56O7/c1-22(37)42-21-33(6)27-13-14-35(8)28(32(27,5)20-26(40-9)29(33)43-23(2)38)12-11-24-25-19-31(3,4)15-17-36(25,30(39)41-10)18-16-34(24,35)7/h11,25-29H,12-21H2,1-10H3/t25-,26+,27+,28+,29+,32-,33-,34+,35+,36-/m0/s1
InChIKeyIJKSALWTDWSNHO-FSRQCFLKSA-N
XLogP7.06
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.84
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-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 (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 171345223
methyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-diacetyloxy-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 24739979
dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 163000804
[(2R,3R,4R,6aR,6bS,8aS,14bR)-2,3-diacetyloxy-8a-[(4-bromophenyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate
CID 175666039
methyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-acetyloxy-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 57397350
(2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-4a-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 102146742
(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-9-(acetyloxymethyl)-10,11-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 122401667
(4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 102156058
methyl (4aS,6aS,6bR,9R,10E,11R,12aR)-11-acetyloxy-10-acetyloxyimino-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 162418177
3-hydroxy-2-methoxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CID 619167
propyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-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 95369492
methyl (4aS,6aS,6aS,6bR,10R,12aS,14bS)-12a-(acetyloxymethyl)-10-hydroxy-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 11443935

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 162945603) is methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-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[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC)[C@@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is IJKSALWTDWSNHO-FSRQCFLKSA-N. The full InChI is InChI=1S/C36H56O7/c1-22(37)42-21-33(6)27-13-14-35(8)28(32(27,5)20-26(40-9)29(33)43-23(2)38)12-11-24-25-19-31(3,4)15-17-36(25,30(39)41-10)18-16-34(24,35)7/h11,25-29H,12-21H2,1-10H3/t25-,26+,27+,28+,29+,32-,33-,34+,35+,36-/m0/s1.
What are the key properties of methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 600.84 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 162945603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).