(2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol

C25H40O5 — CID 163091375

IUPAC(2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CCC[C@]3(C)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C25H40O5/c1-5-23(2)11-12-25(4)16(13-23)8-9-17-18(25)7-6-10-24(17,3)15-29-22-21(28)20(27)19(14-26)30-22/h5,9,16,18-22,26-28H,1,6-8,10-15H2,2-4H3/t16-,18-,19-,20+,21+,22+,23-,24+,25-/m0/s1
InChIKeyVNFVCQOGUQDMEA-HONZRMDPSA-N
MW420.59 g/mol
LogP3.58
Rot. Bonds5

About (2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 163091375) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID163091375
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name(2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CCC[C@]3(C)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C25H40O5/c1-5-23(2)11-12-25(4)16(13-23)8-9-17-18(25)7-6-10-24(17,3)15-29-22-21(28)20(27)19(14-26)30-22/h5,9,16,18-22,26-28H,1,6-8,10-15H2,2-4H3/t16-,18-,19-,20+,21+,22+,23-,24+,25-/m0/s1
InChIKeyVNFVCQOGUQDMEA-HONZRMDPSA-N
XLogP3.58
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

[3-acetyloxy-5-[(7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl)methoxy]-4-hydroxyoxolan-2-yl]methyl acetate
CID 72984353
[(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
(2R,3R,4aR,4bS,7S,8aS)-7-ethenyl-1,1,4b,7-tetramethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthrene-2,3-diol
CID 177472003
(2R,3R,4S,5S,6R)-2-[[(1R,2S,4R,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11121133
(3R,4S,5S,6R)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68982615
10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162867071
2-[[6-[[7-ethenyl-3-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163116350
[2-acetyloxy-2-[8-(acetyloxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethyl] acetate
CID 162886798
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol
CID 23250805
3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-2,4-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
CID 14159021
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,9R,10S,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 171337406
2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol
CID 162989973

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol (CID 163091375) is (2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol is C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CCC[C@]3(C)CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C1.
What is the InChIKey of (2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VNFVCQOGUQDMEA-HONZRMDPSA-N. The full InChI is InChI=1S/C25H40O5/c1-5-23(2)11-12-25(4)16(13-23)8-9-17-18(25)7-6-10-24(17,3)15-29-22-21(28)20(27)19(14-26)30-22/h5,9,16,18-22,26-28H,1,6-8,10-15H2,2-4H3/t16-,18-,19-,20+,21+,22+,23-,24+,25-/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 420.59 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 163091375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).