butyl 3-[(1R,2R,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

C33H54O7 — CID 162666660

IUPACbutyl 3-[(1R,2R,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
SMILESCCCCOC(=O)CC[C@]1(C)[C@H]2CC=C3[C@@H]4C[C@](C)(CO)CC[C@]4(O)C(=O)C[C@@]3(C)[C@]2(C)[C@@H](O)C[C@H]1C(C)(C)O
InChIInChI=1S/C33H54O7/c1-8-9-16-40-27(37)12-13-30(5)23-11-10-21-22-18-29(4,20-34)14-15-33(22,39)26(36)19-31(21,6)32(23,7)25(35)17-24(30)28(2,3)38/h10,22-25,34-35,38-39H,8-9,11-20H2,1-7H3/t22-,23+,24-,25-,29+,30+,31+,32-,33+/m0/s1
InChIKeyNSNQEOLHBZKFHG-YZONZQPRSA-N
MW562.79 g/mol
LogP4.73
Rot. Bonds8

About butyl 3-[(1R,2R,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

butyl 3-[(1R,2R,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 162666660) has the molecular formula C33H54O7 and a molecular weight of 562.79 g/mol. Its IUPAC name is butyl 3-[(1R,2R,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 Namebutyl 3-[(1R,2R,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 CID162666660
Molecular FormulaC33H54O7
Molecular Weight562.79 g/mol
Exact Mass562.39
IUPAC Namebutyl 3-[(1R,2R,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
SMILESCCCCOC(=O)CC[C@]1(C)[C@H]2CC=C3[C@@H]4C[C@](C)(CO)CC[C@]4(O)C(=O)C[C@@]3(C)[C@]2(C)[C@@H](O)C[C@H]1C(C)(C)O
InChIInChI=1S/C33H54O7/c1-8-9-16-40-27(37)12-13-30(5)23-11-10-21-22-18-29(4,20-34)14-15-33(22,39)26(36)19-31(21,6)32(23,7)25(35)17-24(30)28(2,3)38/h10,22-25,34-35,38-39H,8-9,11-20H2,1-7H3/t22-,23+,24-,25-,29+,30+,31+,32-,33+/m0/s1
InChIKeyNSNQEOLHBZKFHG-YZONZQPRSA-N
XLogP4.73
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.79
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 3-[(1R,2R,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 butyl 3-[(1R,2R,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 butyl 3-[(1R,2R,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 162666660) is butyl 3-[(1R,2R,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 butyl 3-[(1R,2R,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 butyl 3-[(1R,2R,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 CCCCOC(=O)CC[C@]1(C)[C@H]2CC=C3[C@@H]4C[C@](C)(CO)CC[C@]4(O)C(=O)C[C@@]3(C)[C@]2(C)[C@@H](O)C[C@H]1C(C)(C)O.
What is the InChIKey of butyl 3-[(1R,2R,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 NSNQEOLHBZKFHG-YZONZQPRSA-N. The full InChI is InChI=1S/C33H54O7/c1-8-9-16-40-27(37)12-13-30(5)23-11-10-21-22-18-29(4,20-34)14-15-33(22,39)26(36)19-31(21,6)32(23,7)25(35)17-24(30)28(2,3)38/h10,22-25,34-35,38-39H,8-9,11-20H2,1-7H3/t22-,23+,24-,25-,29+,30+,31+,32-,33+/m0/s1.
What are the key properties of butyl 3-[(1R,2R,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?
butyl 3-[(1R,2R,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 562.79 g/mol, XLogP of 4.73, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(1R,2R,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 162666660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).