[(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate

C21H34O3 — CID 67783302

IUPAC[(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@@]1(C)CC[C@H]2[C@H](C1C)[C@H](C)C=C1C[C@H](O)CC[C@@H]12
InChIInChI=1S/C21H34O3/c1-12-10-16-11-17(23)6-7-18(16)19-8-9-21(5,13(2)20(12)19)14(3)24-15(4)22/h10,12-14,17-20,23H,6-9,11H2,1-5H3/t12-,13?,14+,17-,18+,19-,20+,21+/m1/s1
InChIKeyXGEASYDAYZIPHD-CLZHICTKSA-N
MW334.50 g/mol
LogP4.34
Rot. Bonds2

About [(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate

[(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate (PubChem CID 67783302) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is [(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate
PubChem CID67783302
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name[(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@@]1(C)CC[C@H]2[C@H](C1C)[C@H](C)C=C1C[C@H](O)CC[C@@H]12
InChIInChI=1S/C21H34O3/c1-12-10-16-11-17(23)6-7-18(16)19-8-9-21(5,13(2)20(12)19)14(3)24-15(4)22/h10,12-14,17-20,23H,6-9,11H2,1-5H3/t12-,13?,14+,17-,18+,19-,20+,21+/m1/s1
InChIKeyXGEASYDAYZIPHD-CLZHICTKSA-N
XLogP4.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate (CID 67783302) is [(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate is CC(=O)O[C@@H](C)[C@@]1(C)CC[C@H]2[C@H](C1C)[C@H](C)C=C1C[C@H](O)CC[C@@H]12.
What is the InChIKey of [(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate?
The InChIKey is XGEASYDAYZIPHD-CLZHICTKSA-N. The full InChI is InChI=1S/C21H34O3/c1-12-10-16-11-17(23)6-7-18(16)19-8-9-21(5,13(2)20(12)19)14(3)24-15(4)22/h10,12-14,17-20,23H,6-9,11H2,1-5H3/t12-,13?,14+,17-,18+,19-,20+,21+/m1/s1.
What are the key properties of [(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate?
[(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate has a molecular weight of 334.50 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate is sourced from PubChem (CID 67783302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).