[(1R)-1-[(3S,5S,8R,9S,10R,12S,13S,14R,17R)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,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-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate

C48H80O16 — CID 162844073

About [(1R)-1-[(3S,5S,8R,9S,10R,12S,13S,14R,17R)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,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-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate

[(1R)-1-[(3S,5S,8R,9S,10R,12S,13S,14R,17R)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,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-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate (PubChem CID 162844073) has the molecular formula C48H80O16 and a molecular weight of 913.15 g/mol. Its IUPAC name is [(1R)-1-[(3S,5S,8R,9S,10R,12S,13S,14R,17R)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,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-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1R)-1-[(3S,5S,8R,9S,10R,12S,13S,14R,17R)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,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-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate
• PubChem CID: 162844073
• Molecular Formula: C48H80O16
• Molecular Weight: 913.15 g/mol
• Exact Mass: 912.54
• IUPAC Name: [(1R)-1-[(3S,5S,8R,9S,10R,12S,13S,14R,17R)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,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-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate
• SMILES: CC[C@@H](C)C(=O)O[C@H](C)[C@@]1(O)CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O[C@H]5C[C@H](O)[C@@H](O[C@H]6C[C@@H](OC)[C@@H](O[C@@H]7C[C@@H](OC)[C@H](O)[C@@H](C)O7)[C@H](C)O6)[C@H](C)O5)CC[C@@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C
• InChI: InChI=1S/C48H80O16/c1-12-24(2)44(52)60-28(6)47(53)17-18-48(54)32-14-13-30-19-31(15-16-45(30,8)33(32)20-37(46(47,48)9)61-29(7)49)62-38-21-34(50)42(26(4)58-38)63-40-23-36(56-11)43(27(5)59-40)64-39-22-35(55-10)41(51)25(3)57-39/h24-28,30-43,50-51,53-54H,12-23H2,1-11H3/t24-,25-,26+,27+,28-,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40+,41-,42+,43+,45-,46-,47+,48-/m1/s1
• InChIKey: YXOYGVIDDCWYNT-GZGJDOACSA-N
• XLogP: 4.71
• TPSA: 207.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.15
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3S,5S,8R,9S,10R,12S,13S,14R,17R)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,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-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate?

The IUPAC name of [(1R)-1-[(3S,5S,8R,9S,10R,12S,13S,14R,17R)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,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-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate (CID 162844073) is [(1R)-1-[(3S,5S,8R,9S,10R,12S,13S,14R,17R)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,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-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate.

What is the SMILES notation for [(1R)-1-[(3S,5S,8R,9S,10R,12S,13S,14R,17R)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,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-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate?

The canonical SMILES for [(1R)-1-[(3S,5S,8R,9S,10R,12S,13S,14R,17R)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,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-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@H](C)[C@@]1(O)CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O[C@H]5C[C@H](O)[C@@H](O[C@H]6C[C@@H](OC)[C@@H](O[C@@H]7C[C@@H](OC)[C@H](O)[C@@H](C)O7)[C@H](C)O6)[C@H](C)O5)CC[C@@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C.

What is the InChIKey of [(1R)-1-[(3S,5S,8R,9S,10R,12S,13S,14R,17R)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,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-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate?

The InChIKey is YXOYGVIDDCWYNT-GZGJDOACSA-N. The full InChI is InChI=1S/C48H80O16/c1-12-24(2)44(52)60-28(6)47(53)17-18-48(54)32-14-13-30-19-31(15-16-45(30,8)33(32)20-37(46(47,48)9)61-29(7)49)62-38-21-34(50)42(26(4)58-38)63-40-23-36(56-11)43(27(5)59-40)64-39-22-35(55-10)41(51)25(3)57-39/h24-28,30-43,50-51,53-54H,12-23H2,1-11H3/t24-,25-,26+,27+,28-,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40+,41-,42+,43+,45-,46-,47+,48-/m1/s1.

What are the key properties of [(1R)-1-[(3S,5S,8R,9S,10R,12S,13S,14R,17R)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,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-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate?

[(1R)-1-[(3S,5S,8R,9S,10R,12S,13S,14R,17R)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,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-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate has a molecular weight of 913.15 g/mol, XLogP of 4.71, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(3S,5S,8R,9S,10R,12S,13S,14R,17R)-12-acetyloxy-14,17-dihydroxy-3-[(2R,4S,5R,6S)-4-hydroxy-5-[(2S,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-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162844073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).