[(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate

C22H34O4 — CID 102118234

IUPAC[(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate
SMILESC=C[C@]1(C)C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2C(=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H34O4/c1-7-20(5)13-22(25)12-9-15-19(3,4)10-8-11-21(15,6)17(22)16(24)18(20)26-14(2)23/h7,15,17-18,25H,1,8-13H2,2-6H3/t15-,17+,18+,20+,21-,22+/m0/s1
InChIKeyIWHOZSDGDLHCCV-TZHXNMQYSA-N
MW362.51 g/mol
LogP4.06
Rot. Bonds2

About [(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate

[(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate (PubChem CID 102118234) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate
PubChem CID102118234
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate
SMILESC=C[C@]1(C)C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2C(=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H34O4/c1-7-20(5)13-22(25)12-9-15-19(3,4)10-8-11-21(15,6)17(22)16(24)18(20)26-14(2)23/h7,15,17-18,25H,1,8-13H2,2-6H3/t15-,17+,18+,20+,21-,22+/m0/s1
InChIKeyIWHOZSDGDLHCCV-TZHXNMQYSA-N
XLogP4.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate with MolForge

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Related Compounds

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CID 537623
(2R,4aR,4bR,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-4-one
CID 162871119
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CID 91746481
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CID 162968854
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CID 162938635
(2R,4aR,4bS,8aS,10aR)-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,10a-diol
CID 53236772
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CID 163073034
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
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CID 74432106
methyl (1S,2S,8aR)-2-formyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
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(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91753529
(1S,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 124561700

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate?
The IUPAC name of [(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate (CID 102118234) is [(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate?
The canonical SMILES for [(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate is C=C[C@]1(C)C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2C(=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate?
The InChIKey is IWHOZSDGDLHCCV-TZHXNMQYSA-N. The full InChI is InChI=1S/C22H34O4/c1-7-20(5)13-22(25)12-9-15-19(3,4)10-8-11-21(15,6)17(22)16(24)18(20)26-14(2)23/h7,15,17-18,25H,1,8-13H2,2-6H3/t15-,17+,18+,20+,21-,22+/m0/s1.
What are the key properties of [(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate?
[(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate is sourced from PubChem (CID 102118234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).