methyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate

C33H47NO5 — CID 170137068

IUPACmethyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate
SMILESCCCc1cnoc1[C@](C)(C=O)[C@@H]1CC[C@]2(C)C(=CC(=O)[C@@H]3[C@@H]4CC(C)(C)C[C@@H](C(=O)OC)C4CC[C@]32C)C1
InChIInChI=1S/C33H47NO5/c1-8-9-20-18-34-39-28(20)31(4,19-35)21-10-12-32(5)22(14-21)15-26(36)27-24-16-30(2,3)17-25(29(37)38-7)23(24)11-13-33(27,32)6/h15,18-19,21,23-25,27H,8-14,16-17H2,1-7H3/t21-,23?,24-,25-,27+,31-,32-,33-/m1/s1
InChIKeyUTSOEVCQUNEZCH-KLHVSIDRSA-N
MW537.74 g/mol
LogP6.66
Rot. Bonds6

About methyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate

methyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate (PubChem CID 170137068) has the molecular formula C33H47NO5 and a molecular weight of 537.74 g/mol. Its IUPAC name is methyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate
PubChem CID170137068
Molecular FormulaC33H47NO5
Molecular Weight537.74 g/mol
Exact Mass537.35
IUPAC Namemethyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate
SMILESCCCc1cnoc1[C@](C)(C=O)[C@@H]1CC[C@]2(C)C(=CC(=O)[C@@H]3[C@@H]4CC(C)(C)C[C@@H](C(=O)OC)C4CC[C@]32C)C1
InChIInChI=1S/C33H47NO5/c1-8-9-20-18-34-39-28(20)31(4,19-35)21-10-12-32(5)22(14-21)15-26(36)27-24-16-30(2,3)17-25(29(37)38-7)23(24)11-13-33(27,32)6/h15,18-19,21,23-25,27H,8-14,16-17H2,1-7H3/t21-,23?,24-,25-,27+,31-,32-,33-/m1/s1
InChIKeyUTSOEVCQUNEZCH-KLHVSIDRSA-N
XLogP6.66
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.74
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate (CID 170137068) is methyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate is CCCc1cnoc1[C@](C)(C=O)[C@@H]1CC[C@]2(C)C(=CC(=O)[C@@H]3[C@@H]4CC(C)(C)C[C@@H](C(=O)OC)C4CC[C@]32C)C1.
What is the InChIKey of methyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate?
The InChIKey is UTSOEVCQUNEZCH-KLHVSIDRSA-N. The full InChI is InChI=1S/C33H47NO5/c1-8-9-20-18-34-39-28(20)31(4,19-35)21-10-12-32(5)22(14-21)15-26(36)27-24-16-30(2,3)17-25(29(37)38-7)23(24)11-13-33(27,32)6/h15,18-19,21,23-25,27H,8-14,16-17H2,1-7H3/t21-,23?,24-,25-,27+,31-,32-,33-/m1/s1.
What are the key properties of methyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate?
methyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate has a molecular weight of 537.74 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate is sourced from PubChem (CID 170137068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).