ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate

C22H38O3 — CID 100984730

IUPACethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C22H38O3/c1-7-25-19(24)18-14(2)8-9-16-21(5)13-11-17(23)20(3,4)15(21)10-12-22(16,18)6/h14-18,23H,7-13H2,1-6H3/t14?,15-,16+,17-,18-,21-,22+/m0/s1
InChIKeyLURHROPXAHRSAS-XQLANRNYSA-N
MW350.54 g/mol
LogP4.82
Rot. Bonds2

About ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate

ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate (PubChem CID 100984730) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate
PubChem CID100984730
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Nameethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C22H38O3/c1-7-25-19(24)18-14(2)8-9-16-21(5)13-11-17(23)20(3,4)15(21)10-12-22(16,18)6/h14-18,23H,7-13H2,1-6H3/t14?,15-,16+,17-,18-,21-,22+/m0/s1
InChIKeyLURHROPXAHRSAS-XQLANRNYSA-N
XLogP4.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate with MolForge

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Related Compounds

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CID 162988546

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate?
The IUPAC name of ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate (CID 100984730) is ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate.
What is the SMILES notation for ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate?
The canonical SMILES for ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate is CCOC(=O)[C@@H]1C(C)CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C.
What is the InChIKey of ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate?
The InChIKey is LURHROPXAHRSAS-XQLANRNYSA-N. The full InChI is InChI=1S/C22H38O3/c1-7-25-19(24)18-14(2)8-9-16-21(5)13-11-17(23)20(3,4)15(21)10-12-22(16,18)6/h14-18,23H,7-13H2,1-6H3/t14?,15-,16+,17-,18-,21-,22+/m0/s1.
What are the key properties of ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate?
ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate has a molecular weight of 350.54 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-1-carboxylate is sourced from PubChem (CID 100984730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).