(2R,4aR,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5R,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,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)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one

C40H60O14 — CID 162963153

About (2R,4aR,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5R,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,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)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one

(2R,4aR,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5R,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,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)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one (PubChem CID 162963153) has the molecular formula C40H60O14 and a molecular weight of 764.91 g/mol. Its IUPAC name is (2R,4aR,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5R,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,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)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one.

Molecular Properties

• Compound Name: (2R,4aR,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5R,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,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)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one
• PubChem CID: 162963153
• Molecular Formula: C40H60O14
• Molecular Weight: 764.91 g/mol
• Exact Mass: 764.40
• IUPAC Name: (2R,4aR,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5R,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,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)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-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@](O)(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/C40H60O14/c1-19-25(11-13-48-19)40(45)12-10-26-24(38(40)44)9-8-23-14-29(28(42)18-39(23,26)5)52-33-17-31(47-7)37(22(4)51-33)54-32-15-27(41)36(21(3)50-32)53-34-16-30(46-6)35(43)20(2)49-34/h8,11,13,20-22,24,26-37,41-43,45H,9-10,12,14-18H2,1-7H3/t20-,21+,22+,24+,26+,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37+,39-,40+/m0/s1
• InChIKey: OCEXOAWTZQOMCE-GMDAKTAUSA-N
• XLogP: 3.17
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.91
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5R,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,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)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one?

The IUPAC name of (2R,4aR,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5R,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,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)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one (CID 162963153) is (2R,4aR,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5R,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,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)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one.

What is the SMILES notation for (2R,4aR,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5R,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,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)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one?

The canonical SMILES for (2R,4aR,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5R,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,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)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-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@](O)(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 (2R,4aR,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5R,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,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)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one?

The InChIKey is OCEXOAWTZQOMCE-GMDAKTAUSA-N. The full InChI is InChI=1S/C40H60O14/c1-19-25(11-13-48-19)40(45)12-10-26-24(38(40)44)9-8-23-14-29(28(42)18-39(23,26)5)52-33-17-31(47-7)37(22(4)51-33)54-32-15-27(41)36(21(3)50-32)53-34-16-30(46-6)35(43)20(2)49-34/h8,11,13,20-22,24,26-37,41-43,45H,9-10,12,14-18H2,1-7H3/t20-,21+,22+,24+,26+,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37+,39-,40+/m0/s1.

What are the key properties of (2R,4aR,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5R,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,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)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one?

(2R,4aR,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5R,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,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)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one has a molecular weight of 764.91 g/mol, XLogP of 3.17, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5R,6R)-5-[(2R,4S,5S,6R)-4-hydroxy-5-[(2R,4S,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)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one is sourced from PubChem (CID 162963153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).