(2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol

C31H52O7 — CID 44583754

IUPAC(2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol
SMILESC=C[C@@]1(C)CC[C@H]2C(=CCC3[C@]2(C)CC[C@H](O)[C@]3(C)CO[C@]2(C)O[C@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@]2(C)O)C1
InChIInChI=1S/C31H52O7/c1-10-24(2)15-13-21-20(17-24)11-12-22-25(21,3)16-14-23(33)26(22,4)19-37-31(9)30(8,36)29(7,35)28(6,34)27(5,18-32)38-31/h10-11,21-23,32-36H,1,12-19H2,2-9H3/t21-,22?,23-,24-,25+,26+,27+,28+,29-,30-,31+/m0/s1
InChIKeyGXNHOWJYEDFBSO-YIPCCIBASA-N
MW536.75 g/mol
LogP3.86
Rot. Bonds5

About (2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol (PubChem CID 44583754) has the molecular formula C31H52O7 and a molecular weight of 536.75 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol
PubChem CID44583754
Molecular FormulaC31H52O7
Molecular Weight536.75 g/mol
Exact Mass536.37
IUPAC Name(2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol
SMILESC=C[C@@]1(C)CC[C@H]2C(=CCC3[C@]2(C)CC[C@H](O)[C@]3(C)CO[C@]2(C)O[C@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@]2(C)O)C1
InChIInChI=1S/C31H52O7/c1-10-24(2)15-13-21-20(17-24)11-12-22-25(21,3)16-14-23(33)26(22,4)19-37-31(9)30(8,36)29(7,35)28(6,34)27(5,18-32)38-31/h10-11,21-23,32-36H,1,12-19H2,2-9H3/t21-,22?,23-,24-,25+,26+,27+,28+,29-,30-,31+/m0/s1
InChIKeyGXNHOWJYEDFBSO-YIPCCIBASA-N
XLogP3.86
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.75
LogP ≤ 53.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol (CID 44583754) is (2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol is C=C[C@@]1(C)CC[C@H]2C(=CCC3[C@]2(C)CC[C@H](O)[C@]3(C)CO[C@]2(C)O[C@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@]2(C)O)C1.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol?
The InChIKey is GXNHOWJYEDFBSO-YIPCCIBASA-N. The full InChI is InChI=1S/C31H52O7/c1-10-24(2)15-13-21-20(17-24)11-12-22-25(21,3)16-14-23(33)26(22,4)19-37-31(9)30(8,36)29(7,35)28(6,34)27(5,18-32)38-31/h10-11,21-23,32-36H,1,12-19H2,2-9H3/t21-,22?,23-,24-,25+,26+,27+,28+,29-,30-,31+/m0/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol has a molecular weight of 536.75 g/mol, XLogP of 3.86, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[[(1S,2S,4aR,4bS,7S)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxane-3,4,5-triol is sourced from PubChem (CID 44583754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).