(2R,3R,4S,5R,6R)-2-[[(2R,3R,4aR,4bR,7S,8aR)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol

C31H50O10 — CID 93472718

About (2R,3R,4S,5R,6R)-2-[[(2R,3R,4aR,4bR,7S,8aR)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[[(2R,3R,4aR,4bR,7S,8aR)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 93472718) has the molecular formula C31H50O10 and a molecular weight of 582.73 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[[(2R,3R,4aR,4bR,7S,8aR)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-[[(2R,3R,4aR,4bR,7S,8aR)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 93472718
• Molecular Formula: C31H50O10
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.34
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[[(2R,3R,4aR,4bR,7S,8aR)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES: C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@H]2C[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C31H50O10/c1-7-30(5)13-16-8-9-19-29(3,4)20(40-28-25(36)23(34)18(14-32)39-28)10-11-31(19,6)17(16)12-21(30)41-27-26(37)24(35)22(33)15(2)38-27/h7,13,15,17-28,32-37H,1,8-12,14H2,2-6H3/t15-,17-,18+,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,30-,31-/m1/s1
• InChIKey: LABWQTNVUKYYIP-XDGTWCLZSA-N
• XLogP: 1.40
• TPSA: 158.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[[(2R,3R,4aR,4bR,7S,8aR)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-[[(2R,3R,4aR,4bR,7S,8aR)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol (CID 93472718) is (2R,3R,4S,5R,6R)-2-[[(2R,3R,4aR,4bR,7S,8aR)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[[(2R,3R,4aR,4bR,7S,8aR)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[(2R,3R,4aR,4bR,7S,8aR)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol is C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@H]2C[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-[[(2R,3R,4aR,4bR,7S,8aR)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol?

The InChIKey is LABWQTNVUKYYIP-XDGTWCLZSA-N. The full InChI is InChI=1S/C31H50O10/c1-7-30(5)13-16-8-9-19-29(3,4)20(40-28-25(36)23(34)18(14-32)39-28)10-11-31(19,6)17(16)12-21(30)41-27-26(37)24(35)22(33)15(2)38-27/h7,13,15,17-28,32-37H,1,8-12,14H2,2-6H3/t15-,17-,18+,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,30-,31-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-[[(2R,3R,4aR,4bR,7S,8aR)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol?

(2R,3R,4S,5R,6R)-2-[[(2R,3R,4aR,4bR,7S,8aR)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 582.73 g/mol, XLogP of 1.40, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-[[(2R,3R,4aR,4bR,7S,8aR)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 93472718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).