(1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol

C20H34O3 — CID 101320285

IUPAC(1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol
SMILESC=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@@]3(O)[C@H]2CC[C@@H](O)[C@]3(C)CO)C1
InChIInChI=1S/C20H34O3/c1-5-17(2)10-11-18(3)14(12-17)8-9-20(23)15(18)6-7-16(22)19(20,4)13-21/h5,14-16,21-23H,1,6-13H2,2-4H3/t14-,15+,16-,17-,18-,19+,20-/m1/s1
InChIKeyZARKXXVUJFPNPY-RCGQGYBOSA-N
MW322.49 g/mol
LogP3.28
Rot. Bonds2

About (1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol

(1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol (PubChem CID 101320285) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol.

Molecular Properties

Compound Name(1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol
PubChem CID101320285
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol
SMILESC=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@@]3(O)[C@H]2CC[C@@H](O)[C@]3(C)CO)C1
InChIInChI=1S/C20H34O3/c1-5-17(2)10-11-18(3)14(12-17)8-9-20(23)15(18)6-7-16(22)19(20,4)13-21/h5,14-16,21-23H,1,6-13H2,2-4H3/t14-,15+,16-,17-,18-,19+,20-/m1/s1
InChIKeyZARKXXVUJFPNPY-RCGQGYBOSA-N
XLogP3.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol with MolForge

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Related Compounds

7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid
CID 163112614
(4aR,4bS,7S,8aS,10aS)-7-ethenyl-2-hydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
CID 11659464
(1R,4aR,4bS,7S,8aS,10aS)-7-ethenyl-1,4b,7,10a-tetramethyl-1,3,4,4a,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 166633134
[(1R,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol
CID 172883439
(1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol
CID 166634974
1-[(2R,4aR,4bS,8aR,10aR)-8a-hydroxy-2,4a,8,8-tetramethyl-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]ethane-1,2-diol
CID 91895306
(6S)-2-ethenyl-6,8a-dihydroxy-2,4a,8,8-tetramethyl-4,4b,5,6,7,9,10,10a-octahydro-1H-phenanthren-3-one
CID 5318505
[(3R,5aR,8R,10aS,10bR)-8-ethenyl-3,8,10a-trimethyl-2,5,5a,6,7,9,10,10b-octahydro-1H-cyclohepta[e]inden-3-yl]methanol
CID 101449335
(1R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 22213506
[(1S,4aS,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 66636865
(1R,2S,4aR,4bS,7S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
CID 14138914
(1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
CID 102318640

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol?
The IUPAC name of (1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol (CID 101320285) is (1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol.
What is the SMILES notation for (1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol?
The canonical SMILES for (1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol is C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@@]3(O)[C@H]2CC[C@@H](O)[C@]3(C)CO)C1.
What is the InChIKey of (1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol?
The InChIKey is ZARKXXVUJFPNPY-RCGQGYBOSA-N. The full InChI is InChI=1S/C20H34O3/c1-5-17(2)10-11-18(3)14(12-17)8-9-20(23)15(18)6-7-16(22)19(20,4)13-21/h5,14-16,21-23H,1,6-13H2,2-4H3/t14-,15+,16-,17-,18-,19+,20-/m1/s1.
What are the key properties of (1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol?
(1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol has a molecular weight of 322.49 g/mol, XLogP of 3.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol is sourced from PubChem (CID 101320285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).