(2R,4aS,4bR,6R,7R)-6-hydroxy-7-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one

C46H70O18 — CID 100918624

About (2R,4aS,4bR,6R,7R)-6-hydroxy-7-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one

(2R,4aS,4bR,6R,7R)-6-hydroxy-7-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one (PubChem CID 100918624) has the molecular formula C46H70O18 and a molecular weight of 911.05 g/mol. Its IUPAC name is (2R,4aS,4bR,6R,7R)-6-hydroxy-7-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one.

Molecular Properties

• Compound Name: (2R,4aS,4bR,6R,7R)-6-hydroxy-7-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
• PubChem CID: 100918624
• Molecular Formula: C46H70O18
• Molecular Weight: 911.05 g/mol
• Exact Mass: 910.46
• IUPAC Name: (2R,4aS,4bR,6R,7R)-6-hydroxy-7-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
• SMILES: CO[C@@H]1C[C@@H](O[C@@H]2CC3=CCC4C(=O)[C@@H](c5ccoc5C)CC[C@@H]4[C@@]3(C)C[C@H]2O)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@@H](C)O1
• InChI: InChI=1S/C46H70O18/c1-20-25(12-13-56-20)26-10-11-28-27(38(26)50)9-8-24-14-31(30(49)18-46(24,28)5)60-36-16-32(54-6)43(22(3)58-36)63-35-15-29(48)42(21(2)57-35)62-37-17-33(55-7)44(23(4)59-37)64-45-41(53)40(52)39(51)34(19-47)61-45/h8,12-13,21-23,26-37,39-45,47-49,51-53H,9-11,14-19H2,1-7H3/t21-,22+,23+,26-,27?,28+,29+,30-,31-,32-,33-,34-,35+,36-,37+,39-,40+,41-,42-,43+,44+,45+,46+/m1/s1
• InChIKey: LXQUMKIZBPMPDF-ZMQHMZIESA-N
• XLogP: 1.89
• TPSA: 243.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.05
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,4bR,6R,7R)-6-hydroxy-7-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one?

The IUPAC name of (2R,4aS,4bR,6R,7R)-6-hydroxy-7-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one (CID 100918624) is (2R,4aS,4bR,6R,7R)-6-hydroxy-7-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one.

What is the SMILES notation for (2R,4aS,4bR,6R,7R)-6-hydroxy-7-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one?

The canonical SMILES for (2R,4aS,4bR,6R,7R)-6-hydroxy-7-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one is CO[C@@H]1C[C@@H](O[C@@H]2CC3=CCC4C(=O)[C@@H](c5ccoc5C)CC[C@@H]4[C@@]3(C)C[C@H]2O)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@@H](C)O1.

What is the InChIKey of (2R,4aS,4bR,6R,7R)-6-hydroxy-7-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one?

The InChIKey is LXQUMKIZBPMPDF-ZMQHMZIESA-N. The full InChI is InChI=1S/C46H70O18/c1-20-25(12-13-56-20)26-10-11-28-27(38(26)50)9-8-24-14-31(30(49)18-46(24,28)5)60-36-16-32(54-6)43(22(3)58-36)63-35-15-29(48)42(21(2)57-35)62-37-17-33(55-7)44(23(4)59-37)64-45-41(53)40(52)39(51)34(19-47)61-45/h8,12-13,21-23,26-37,39-45,47-49,51-53H,9-11,14-19H2,1-7H3/t21-,22+,23+,26-,27?,28+,29+,30-,31-,32-,33-,34-,35+,36-,37+,39-,40+,41-,42-,43+,44+,45+,46+/m1/s1.

What are the key properties of (2R,4aS,4bR,6R,7R)-6-hydroxy-7-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one?

(2R,4aS,4bR,6R,7R)-6-hydroxy-7-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one has a molecular weight of 911.05 g/mol, XLogP of 1.89, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aS,4bR,6R,7R)-6-hydroxy-7-[(2R,4R,5S,6S)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one is sourced from PubChem (CID 100918624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).