(2S,4aR,4bS,6R,7S,10aR)-6-hydroxy-7-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-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

C40H60O13 — CID 162949805

About (2S,4aR,4bS,6R,7S,10aR)-6-hydroxy-7-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-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

(2S,4aR,4bS,6R,7S,10aR)-6-hydroxy-7-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-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 162949805) has the molecular formula C40H60O13 and a molecular weight of 748.91 g/mol. Its IUPAC name is (2S,4aR,4bS,6R,7S,10aR)-6-hydroxy-7-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-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: (2S,4aR,4bS,6R,7S,10aR)-6-hydroxy-7-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-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: 162949805
• Molecular Formula: C40H60O13
• Molecular Weight: 748.91 g/mol
• Exact Mass: 748.40
• IUPAC Name: (2S,4aR,4bS,6R,7S,10aR)-6-hydroxy-7-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-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]2[C@@H](O)C[C@@H](O[C@H]3[C@@H](C)O[C@H](O[C@H]4CC5=CC[C@H]6C(=O)[C@H](c7ccoc7C)CC[C@H]6[C@]5(C)C[C@H]4O)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C40H60O13/c1-19-24(12-13-47-19)25-10-11-27-26(37(25)44)9-8-23-14-30(29(42)18-40(23,27)5)51-34-17-32(46-7)39(22(4)50-34)53-33-15-28(41)38(21(3)49-33)52-35-16-31(45-6)36(43)20(2)48-35/h8,12-13,20-22,25-36,38-39,41-43H,9-11,14-18H2,1-7H3/t20-,21+,22+,25-,26+,27+,28-,29+,30-,31+,32+,33+,34+,35+,36-,38+,39-,40+/m0/s1
• InChIKey: MUUBBCBSCRKBGH-BBGYTEIGSA-N
• XLogP: 4.07
• TPSA: 164.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.91
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,4bS,6R,7S,10aR)-6-hydroxy-7-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-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 (2S,4aR,4bS,6R,7S,10aR)-6-hydroxy-7-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-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 162949805) is (2S,4aR,4bS,6R,7S,10aR)-6-hydroxy-7-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-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 (2S,4aR,4bS,6R,7S,10aR)-6-hydroxy-7-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-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 (2S,4aR,4bS,6R,7S,10aR)-6-hydroxy-7-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-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]2[C@@H](O)C[C@@H](O[C@H]3[C@@H](C)O[C@H](O[C@H]4CC5=CC[C@H]6C(=O)[C@H](c7ccoc7C)CC[C@H]6[C@]5(C)C[C@H]4O)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O.

What is the InChIKey of (2S,4aR,4bS,6R,7S,10aR)-6-hydroxy-7-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-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 MUUBBCBSCRKBGH-BBGYTEIGSA-N. The full InChI is InChI=1S/C40H60O13/c1-19-24(12-13-47-19)25-10-11-27-26(37(25)44)9-8-23-14-30(29(42)18-40(23,27)5)51-34-17-32(46-7)39(22(4)50-34)53-33-15-28(41)38(21(3)49-33)52-35-16-31(45-6)36(43)20(2)48-35/h8,12-13,20-22,25-36,38-39,41-43H,9-11,14-18H2,1-7H3/t20-,21+,22+,25-,26+,27+,28-,29+,30-,31+,32+,33+,34+,35+,36-,38+,39-,40+/m0/s1.

What are the key properties of (2S,4aR,4bS,6R,7S,10aR)-6-hydroxy-7-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-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?

(2S,4aR,4bS,6R,7S,10aR)-6-hydroxy-7-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-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 748.91 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,4bS,6R,7S,10aR)-6-hydroxy-7-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-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 162949805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).