methyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate

C31H48O8 — CID 44584724

IUPACmethyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C(C)=O)[C@@H](OC(C)=O)C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(COC(C)=O)[C@H]3C[C@@H](O)[C@]12C
InChIInChI=1S/C31H48O8/c1-17(32)25-20(39-19(3)34)14-22-29(6)13-10-21-28(4,5)11-9-12-31(21,16-38-18(2)33)23(29)15-24(35)30(22,7)26(25)27(36)37-8/h20-26,35H,9-16H2,1-8H3/t20-,21-,22-,23-,24+,25+,26+,29-,30+,31+/m0/s1
InChIKeyMVNLZQQUSDQKJH-ZBEUNDDESA-N
MW548.72 g/mol
LogP4.50
Rot. Bonds5

About methyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate

methyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate (PubChem CID 44584724) has the molecular formula C31H48O8 and a molecular weight of 548.72 g/mol. Its IUPAC name is methyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate
PubChem CID44584724
Molecular FormulaC31H48O8
Molecular Weight548.72 g/mol
Exact Mass548.33
IUPAC Namemethyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C(C)=O)[C@@H](OC(C)=O)C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(COC(C)=O)[C@H]3C[C@@H](O)[C@]12C
InChIInChI=1S/C31H48O8/c1-17(32)25-20(39-19(3)34)14-22-29(6)13-10-21-28(4,5)11-9-12-31(21,16-38-18(2)33)23(29)15-24(35)30(22,7)26(25)27(36)37-8/h20-26,35H,9-16H2,1-8H3/t20-,21-,22-,23-,24+,25+,26+,29-,30+,31+/m0/s1
InChIKeyMVNLZQQUSDQKJH-ZBEUNDDESA-N
XLogP4.50
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.72
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate?
The IUPAC name of methyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate (CID 44584724) is methyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate is COC(=O)[C@H]1[C@H](C(C)=O)[C@@H](OC(C)=O)C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(COC(C)=O)[C@H]3C[C@@H](O)[C@]12C.
What is the InChIKey of methyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate?
The InChIKey is MVNLZQQUSDQKJH-ZBEUNDDESA-N. The full InChI is InChI=1S/C31H48O8/c1-17(32)25-20(39-19(3)34)14-22-29(6)13-10-21-28(4,5)11-9-12-31(21,16-38-18(2)33)23(29)15-24(35)30(22,7)26(25)27(36)37-8/h20-26,35H,9-16H2,1-8H3/t20-,21-,22-,23-,24+,25+,26+,29-,30+,31+/m0/s1.
What are the key properties of methyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate?
methyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate has a molecular weight of 548.72 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4aS,4bR,6aS,10aR,10bS,12R,12aS)-2-acetyl-3-acetyloxy-10a-(acetyloxymethyl)-12-hydroxy-4b,7,7,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysene-1-carboxylate is sourced from PubChem (CID 44584724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).