(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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 162967568

About (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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 162967568) has the molecular formula C40H60O13 and a molecular weight of 748.91 g/mol. Its IUPAC name is (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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: 162967568
• Molecular Formula: C40H60O13
• Molecular Weight: 748.91 g/mol
• Exact Mass: 748.40
• IUPAC Name: (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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](C)O[C@H](O[C@H]3[C@@H](O)C[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)O[C@@H]3C)C[C@H]2OC)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)51-33-15-28(41)38(21(3)49-33)52-35-17-32(46-7)39(22(4)50-35)53-34-16-31(45-6)36(43)20(2)48-34/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+/m1/s1
• InChIKey: HQCJJIBBAMRGHC-JFKDUSACSA-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 (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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 162967568) is (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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](C)O[C@H](O[C@H]3[C@@H](O)C[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)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O.

What is the InChIKey of (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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 HQCJJIBBAMRGHC-JFKDUSACSA-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)51-33-15-28(41)38(21(3)49-33)52-35-17-32(46-7)39(22(4)50-35)53-34-16-31(45-6)36(43)20(2)48-34/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+/m1/s1.

What are the key properties of (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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 (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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 162967568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).