methyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

C27H38O8 — CID 9496922

IUPACmethyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESC=C[C@@]1(C)CCC2=C([C@H]1OC(C)=O)[C@H](OC(C)=O)C[C@@H]1[C@]2(C)[C@@H](OC(C)=O)CC[C@@]1(C)C(=O)OC
InChIInChI=1S/C27H38O8/c1-9-25(5)12-10-18-22(23(25)35-17(4)30)19(33-15(2)28)14-20-26(6,24(31)32-8)13-11-21(27(18,20)7)34-16(3)29/h9,19-21,23H,1,10-14H2,2-8H3/t19-,20+,21+,23-,25+,26-,27-/m1/s1
InChIKeyHPLALXILNGTIHC-RRWJHGDBSA-N
MW490.59 g/mol
LogP4.06
Rot. Bonds5

About methyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 9496922) has the molecular formula C27H38O8 and a molecular weight of 490.59 g/mol. Its IUPAC name is methyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID9496922
Molecular FormulaC27H38O8
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Namemethyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESC=C[C@@]1(C)CCC2=C([C@H]1OC(C)=O)[C@H](OC(C)=O)C[C@@H]1[C@]2(C)[C@@H](OC(C)=O)CC[C@@]1(C)C(=O)OC
InChIInChI=1S/C27H38O8/c1-9-25(5)12-10-18-22(23(25)35-17(4)30)19(33-15(2)28)14-20-26(6,24(31)32-8)13-11-21(27(18,20)7)34-16(3)29/h9,19-21,23H,1,10-14H2,2-8H3/t19-,20+,21+,23-,25+,26-,27-/m1/s1
InChIKeyHPLALXILNGTIHC-RRWJHGDBSA-N
XLogP4.06
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 9496922) is methyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is C=C[C@@]1(C)CCC2=C([C@H]1OC(C)=O)[C@H](OC(C)=O)C[C@@H]1[C@]2(C)[C@@H](OC(C)=O)CC[C@@]1(C)C(=O)OC.
What is the InChIKey of methyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is HPLALXILNGTIHC-RRWJHGDBSA-N. The full InChI is InChI=1S/C27H38O8/c1-9-25(5)12-10-18-22(23(25)35-17(4)30)19(33-15(2)28)14-20-26(6,24(31)32-8)13-11-21(27(18,20)7)34-16(3)29/h9,19-21,23H,1,10-14H2,2-8H3/t19-,20+,21+,23-,25+,26-,27-/m1/s1.
What are the key properties of methyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 490.59 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 9496922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).