1-[(3R,8S,9R,10R,11R,12R,13R,14R,17S)-11,12,14-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C48H78O20 — CID 162886858

About 1-[(3R,8S,9R,10R,11R,12R,13R,14R,17S)-11,12,14-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3R,8S,9R,10R,11R,12R,13R,14R,17S)-11,12,14-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 162886858) has the molecular formula C48H78O20 and a molecular weight of 975.13 g/mol. Its IUPAC name is 1-[(3R,8S,9R,10R,11R,12R,13R,14R,17S)-11,12,14-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R,8S,9R,10R,11R,12R,13R,14R,17S)-11,12,14-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 162886858
• Molecular Formula: C48H78O20
• Molecular Weight: 975.13 g/mol
• Exact Mass: 974.51
• IUPAC Name: 1-[(3R,8S,9R,10R,11R,12R,13R,14R,17S)-11,12,14-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CO[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC[C@@]5(C)C(=CC[C@H]6[C@H]5[C@@H](O)[C@H](O)[C@@]5(C)[C@@H](C(C)=O)CC[C@@]65O)C4)C[C@H]3OC)C[C@H]2OC)O[C@@H](C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C48H78O20/c1-20(50)26-13-15-48(57)27-11-10-24-16-25(12-14-46(24,5)33(27)35(52)43(56)47(26,48)6)64-31-17-28(58-7)39(21(2)61-31)66-32-18-29(59-8)40(22(3)62-32)67-45-38(55)42(60-9)41(23(4)63-45)68-44-37(54)36(53)34(51)30(19-49)65-44/h10,21-23,25-45,49,51-57H,11-19H2,1-9H3/t21-,22-,23+,25-,26-,27+,28-,29-,30+,31+,32+,33+,34+,35-,36-,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48-/m1/s1
• InChIKey: VQYKTYLGTBPBEW-UGQNYCEOSA-N
• XLogP: -0.03
• TPSA: 280.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.13
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,8S,9R,10R,11R,12R,13R,14R,17S)-11,12,14-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(3R,8S,9R,10R,11R,12R,13R,14R,17S)-11,12,14-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 162886858) is 1-[(3R,8S,9R,10R,11R,12R,13R,14R,17S)-11,12,14-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[(3R,8S,9R,10R,11R,12R,13R,14R,17S)-11,12,14-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[(3R,8S,9R,10R,11R,12R,13R,14R,17S)-11,12,14-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CO[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC[C@@]5(C)C(=CC[C@H]6[C@H]5[C@@H](O)[C@H](O)[C@@]5(C)[C@@H](C(C)=O)CC[C@@]65O)C4)C[C@H]3OC)C[C@H]2OC)O[C@@H](C)[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 1-[(3R,8S,9R,10R,11R,12R,13R,14R,17S)-11,12,14-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is VQYKTYLGTBPBEW-UGQNYCEOSA-N. The full InChI is InChI=1S/C48H78O20/c1-20(50)26-13-15-48(57)27-11-10-24-16-25(12-14-46(24,5)33(27)35(52)43(56)47(26,48)6)64-31-17-28(58-7)39(21(2)61-31)66-32-18-29(59-8)40(22(3)62-32)67-45-38(55)42(60-9)41(23(4)63-45)68-44-37(54)36(53)34(51)30(19-49)65-44/h10,21-23,25-45,49,51-57H,11-19H2,1-9H3/t21-,22-,23+,25-,26-,27+,28-,29-,30+,31+,32+,33+,34+,35-,36-,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48-/m1/s1.

What are the key properties of 1-[(3R,8S,9R,10R,11R,12R,13R,14R,17S)-11,12,14-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?

1-[(3R,8S,9R,10R,11R,12R,13R,14R,17S)-11,12,14-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 975.13 g/mol, XLogP of -0.03, 13 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,8S,9R,10R,11R,12R,13R,14R,17S)-11,12,14-trihydroxy-3-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 162886858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).