(2R,3R,4R,5S,6R)-6-[[(1S,4aS,4bR,8S,10aR,10bS,12aS)-1-hydroxy-1-[(1S)-1-hydroxyethyl]-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-8-yl]oxy]-5-methoxy-2-methyloxane-3,4-diol

C28H46O8 — CID 162980942

About (2R,3R,4R,5S,6R)-6-[[(1S,4aS,4bR,8S,10aR,10bS,12aS)-1-hydroxy-1-[(1S)-1-hydroxyethyl]-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-8-yl]oxy]-5-methoxy-2-methyloxane-3,4-diol

(2R,3R,4R,5S,6R)-6-[[(1S,4aS,4bR,8S,10aR,10bS,12aS)-1-hydroxy-1-[(1S)-1-hydroxyethyl]-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-8-yl]oxy]-5-methoxy-2-methyloxane-3,4-diol (PubChem CID 162980942) has the molecular formula C28H46O8 and a molecular weight of 510.67 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-6-[[(1S,4aS,4bR,8S,10aR,10bS,12aS)-1-hydroxy-1-[(1S)-1-hydroxyethyl]-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-8-yl]oxy]-5-methoxy-2-methyloxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6R)-6-[[(1S,4aS,4bR,8S,10aR,10bS,12aS)-1-hydroxy-1-[(1S)-1-hydroxyethyl]-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-8-yl]oxy]-5-methoxy-2-methyloxane-3,4-diol
• PubChem CID: 162980942
• Molecular Formula: C28H46O8
• Molecular Weight: 510.67 g/mol
• Exact Mass: 510.32
• IUPAC Name: (2R,3R,4R,5S,6R)-6-[[(1S,4aS,4bR,8S,10aR,10bS,12aS)-1-hydroxy-1-[(1S)-1-hydroxyethyl]-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-8-yl]oxy]-5-methoxy-2-methyloxane-3,4-diol
• SMILES: CO[C@@H]1[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CCO[C@]3(O)[C@H](C)O)C2)O[C@H](C)[C@H](O)[C@H]1O
• InChI: InChI=1S/C28H46O8/c1-15-22(30)23(31)24(33-5)25(35-15)36-18-8-11-26(3)17(14-18)6-7-19-20(26)9-12-27(4)21(19)10-13-34-28(27,32)16(2)29/h6,15-16,18-25,29-32H,7-14H2,1-5H3/t15-,16+,18+,19-,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1
• InChIKey: YQMIPSYCRJNMNN-RECBOBISSA-N
• XLogP: 2.51
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.67
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-6-[[(1S,4aS,4bR,8S,10aR,10bS,12aS)-1-hydroxy-1-[(1S)-1-hydroxyethyl]-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-8-yl]oxy]-5-methoxy-2-methyloxane-3,4-diol?

The IUPAC name of (2R,3R,4R,5S,6R)-6-[[(1S,4aS,4bR,8S,10aR,10bS,12aS)-1-hydroxy-1-[(1S)-1-hydroxyethyl]-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-8-yl]oxy]-5-methoxy-2-methyloxane-3,4-diol (CID 162980942) is (2R,3R,4R,5S,6R)-6-[[(1S,4aS,4bR,8S,10aR,10bS,12aS)-1-hydroxy-1-[(1S)-1-hydroxyethyl]-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-8-yl]oxy]-5-methoxy-2-methyloxane-3,4-diol.

What is the SMILES notation for (2R,3R,4R,5S,6R)-6-[[(1S,4aS,4bR,8S,10aR,10bS,12aS)-1-hydroxy-1-[(1S)-1-hydroxyethyl]-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-8-yl]oxy]-5-methoxy-2-methyloxane-3,4-diol?

The canonical SMILES for (2R,3R,4R,5S,6R)-6-[[(1S,4aS,4bR,8S,10aR,10bS,12aS)-1-hydroxy-1-[(1S)-1-hydroxyethyl]-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-8-yl]oxy]-5-methoxy-2-methyloxane-3,4-diol is CO[C@@H]1[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CCO[C@]3(O)[C@H](C)O)C2)O[C@H](C)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4R,5S,6R)-6-[[(1S,4aS,4bR,8S,10aR,10bS,12aS)-1-hydroxy-1-[(1S)-1-hydroxyethyl]-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-8-yl]oxy]-5-methoxy-2-methyloxane-3,4-diol?

The InChIKey is YQMIPSYCRJNMNN-RECBOBISSA-N. The full InChI is InChI=1S/C28H46O8/c1-15-22(30)23(31)24(33-5)25(35-15)36-18-8-11-26(3)17(14-18)6-7-19-20(26)9-12-27(4)21(19)10-13-34-28(27,32)16(2)29/h6,15-16,18-25,29-32H,7-14H2,1-5H3/t15-,16+,18+,19-,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1.

What are the key properties of (2R,3R,4R,5S,6R)-6-[[(1S,4aS,4bR,8S,10aR,10bS,12aS)-1-hydroxy-1-[(1S)-1-hydroxyethyl]-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-8-yl]oxy]-5-methoxy-2-methyloxane-3,4-diol?

(2R,3R,4R,5S,6R)-6-[[(1S,4aS,4bR,8S,10aR,10bS,12aS)-1-hydroxy-1-[(1S)-1-hydroxyethyl]-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-8-yl]oxy]-5-methoxy-2-methyloxane-3,4-diol has a molecular weight of 510.67 g/mol, XLogP of 2.51, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6R)-6-[[(1S,4aS,4bR,8S,10aR,10bS,12aS)-1-hydroxy-1-[(1S)-1-hydroxyethyl]-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-8-yl]oxy]-5-methoxy-2-methyloxane-3,4-diol is sourced from PubChem (CID 162980942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).