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

C23H34O7 — CID 23757107

IUPACmethyl (1R,4S,4aS,5R,7R,8S,9R)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESC=C[C@@]1(C)C[C@@H](O)C2=C([C@H]1O)[C@H](OC(C)=O)CC1[C@](C)(C(=O)OC)CC[C@H](O)[C@]21C
InChIInChI=1S/C23H34O7/c1-7-21(3)11-13(25)18-17(19(21)27)14(30-12(2)24)10-15-22(4,20(28)29-6)9-8-16(26)23(15,18)5/h7,13-16,19,25-27H,1,8-11H2,2-6H3/t13-,14-,15?,16+,19-,21+,22-,23-/m1/s1
InChIKeyOKEBEOPRWZEJIC-WYXNHFBDSA-N
MW422.52 g/mol
LogP1.89
Rot. Bonds3

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

methyl (1R,4S,4aS,5R,7R,8S,9R)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 23757107) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is methyl (1R,4S,4aS,5R,7R,8S,9R)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,4aS,5R,7R,8S,9R)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID23757107
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Namemethyl (1R,4S,4aS,5R,7R,8S,9R)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESC=C[C@@]1(C)C[C@@H](O)C2=C([C@H]1O)[C@H](OC(C)=O)CC1[C@](C)(C(=O)OC)CC[C@H](O)[C@]21C
InChIInChI=1S/C23H34O7/c1-7-21(3)11-13(25)18-17(19(21)27)14(30-12(2)24)10-15-22(4,20(28)29-6)9-8-16(26)23(15,18)5/h7,13-16,19,25-27H,1,8-11H2,2-6H3/t13-,14-,15?,16+,19-,21+,22-,23-/m1/s1
InChIKeyOKEBEOPRWZEJIC-WYXNHFBDSA-N
XLogP1.89
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,4S,4aS,5R,7R,8S,9R)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-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,5R,7R,8S,9R)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-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,5R,7R,8S,9R)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 23757107) is methyl (1R,4S,4aS,5R,7R,8S,9R)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-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,5R,7R,8S,9R)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-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,5R,7R,8S,9R)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is C=C[C@@]1(C)C[C@@H](O)C2=C([C@H]1O)[C@H](OC(C)=O)CC1[C@](C)(C(=O)OC)CC[C@H](O)[C@]21C.
What is the InChIKey of methyl (1R,4S,4aS,5R,7R,8S,9R)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is OKEBEOPRWZEJIC-WYXNHFBDSA-N. The full InChI is InChI=1S/C23H34O7/c1-7-21(3)11-13(25)18-17(19(21)27)14(30-12(2)24)10-15-22(4,20(28)29-6)9-8-16(26)23(15,18)5/h7,13-16,19,25-27H,1,8-11H2,2-6H3/t13-,14-,15?,16+,19-,21+,22-,23-/m1/s1.
What are the key properties of methyl (1R,4S,4aS,5R,7R,8S,9R)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4S,4aS,5R,7R,8S,9R)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 422.52 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,4aS,5R,7R,8S,9R)-9-acetyloxy-7-ethenyl-4,5,8-trihydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 23757107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).