2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-ylfuran-3-one

C40H60O13 — CID 163199175

About 2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-ylfuran-3-one

2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-ylfuran-3-one (PubChem CID 163199175) has the molecular formula C40H60O13 and a molecular weight of 748.91 g/mol. Its IUPAC name is 2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-ylfuran-3-one.

Molecular Properties

• Compound Name: 2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-ylfuran-3-one
• PubChem CID: 163199175
• Molecular Formula: C40H60O13
• Molecular Weight: 748.91 g/mol
• Exact Mass: 748.40
• IUPAC Name: 2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-ylfuran-3-one
• SMILES: CC(C)C1=CC(=O)C([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)C6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1
• InChI: InChI=1S/C40H60O13/c1-17(2)24-13-21(41)33(51-24)28-22(42)14-38(6)25-11-9-19-20(40(25,8)26(44)15-39(28,38)7)10-12-27(37(19,4)5)52-36-34(30(46)23(43)16-49-36)53-35-32(48)31(47)29(45)18(3)50-35/h9,13,17-18,20,22-23,25,27-36,42-43,45-48H,10-12,14-16H2,1-8H3/t18-,20-,22-,23-,25+,27-,28-,29-,30+,31+,32+,33?,34?,35-,36+,38+,39-,40+/m1/s1
• InChIKey: WJOSCNJPGHJWCA-IMNOUINMSA-N
• XLogP: 1.93
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.91
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	6
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 2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-ylfuran-3-one?

The IUPAC name of 2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-ylfuran-3-one (CID 163199175) is 2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-ylfuran-3-one.

What is the SMILES notation for 2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-ylfuran-3-one?

The canonical SMILES for 2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-ylfuran-3-one is CC(C)C1=CC(=O)C([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)C6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1.

What is the InChIKey of 2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-ylfuran-3-one?

The InChIKey is WJOSCNJPGHJWCA-IMNOUINMSA-N. The full InChI is InChI=1S/C40H60O13/c1-17(2)24-13-21(41)33(51-24)28-22(42)14-38(6)25-11-9-19-20(40(25,8)26(44)15-39(28,38)7)10-12-27(37(19,4)5)52-36-34(30(46)23(43)16-49-36)53-35-32(48)31(47)29(45)18(3)50-35/h9,13,17-18,20,22-23,25,27-36,42-43,45-48H,10-12,14-16H2,1-8H3/t18-,20-,22-,23-,25+,27-,28-,29-,30+,31+,32+,33?,34?,35-,36+,38+,39-,40+/m1/s1.

What are the key properties of 2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-ylfuran-3-one?

2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-ylfuran-3-one has a molecular weight of 748.91 g/mol, XLogP of 1.93, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-ylfuran-3-one is sourced from PubChem (CID 163199175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).