methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate

C30H48O7 — CID 162655825

IUPACmethyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate
SMILESCOC(=O)CC[C@@]1(C)C(C(C)(C)O)C[C@H](O)[C@]2(C)[C@@H]1CC=C1[C@@H]3C[C@](C)(CO)CC[C@]3(O)C(=O)C[C@]12C
InChIInChI=1S/C30H48O7/c1-25(2,35)21-14-22(32)29(6)20(27(21,4)11-10-24(34)37-7)9-8-18-19-15-26(3,17-31)12-13-30(19,36)23(33)16-28(18,29)5/h8,19-22,31-32,35-36H,9-17H2,1-7H3/t19-,20+,21?,22-,26+,27+,28+,29-,30+/m0/s1
InChIKeyYZMVQGFWWWIYMU-NYVLNSLDSA-N
MW520.71 g/mol
LogP3.56
Rot. Bonds5

About methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate

methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate (PubChem CID 162655825) has the molecular formula C30H48O7 and a molecular weight of 520.71 g/mol. Its IUPAC name is methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate
PubChem CID162655825
Molecular FormulaC30H48O7
Molecular Weight520.71 g/mol
Exact Mass520.34
IUPAC Namemethyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate
SMILESCOC(=O)CC[C@@]1(C)C(C(C)(C)O)C[C@H](O)[C@]2(C)[C@@H]1CC=C1[C@@H]3C[C@](C)(CO)CC[C@]3(O)C(=O)C[C@]12C
InChIInChI=1S/C30H48O7/c1-25(2,35)21-14-22(32)29(6)20(27(21,4)11-10-24(34)37-7)9-8-18-19-15-26(3,17-31)12-13-30(19,36)23(33)16-28(18,29)5/h8,19-22,31-32,35-36H,9-17H2,1-7H3/t19-,20+,21?,22-,26+,27+,28+,29-,30+/m0/s1
InChIKeyYZMVQGFWWWIYMU-NYVLNSLDSA-N
XLogP3.56
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.71
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate?
The IUPAC name of methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate (CID 162655825) is methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate is COC(=O)CC[C@@]1(C)C(C(C)(C)O)C[C@H](O)[C@]2(C)[C@@H]1CC=C1[C@@H]3C[C@](C)(CO)CC[C@]3(O)C(=O)C[C@]12C.
What is the InChIKey of methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate?
The InChIKey is YZMVQGFWWWIYMU-NYVLNSLDSA-N. The full InChI is InChI=1S/C30H48O7/c1-25(2,35)21-14-22(32)29(6)20(27(21,4)11-10-24(34)37-7)9-8-18-19-15-26(3,17-31)12-13-30(19,36)23(33)16-28(18,29)5/h8,19-22,31-32,35-36H,9-17H2,1-7H3/t19-,20+,21?,22-,26+,27+,28+,29-,30+/m0/s1.
What are the key properties of methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate?
methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate has a molecular weight of 520.71 g/mol, XLogP of 3.56, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,4S,4aR,4bR,6aR,9R,10aS,12aR)-4,6a-dihydroxy-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9-tetramethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate is sourced from PubChem (CID 162655825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).