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

C61H102O23 — CID 101096984

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

[(1R)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbutanoate (PubChem CID 101096984) has the molecular formula C61H102O23 and a molecular weight of 1203.46 g/mol. Its IUPAC name is [(1R)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [(1R)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbutanoate
• PubChem CID: 101096984
• Molecular Formula: C61H102O23
• Molecular Weight: 1203.46 g/mol
• Exact Mass: 1202.68
• IUPAC Name: [(1R)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbutanoate
• SMILES: CCC(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](O)[C@H](O[C@H]7C[C@@H](OC)[C@H](O[C@H]8C[C@@H](OC)[C@H](O[C@@H]9O[C@H](C)[C@@H](O)[C@H](OC)[C@H]9O)[C@@H](C)O8)[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@]12C
• InChI: InChI=1S/C61H102O23/c1-15-28(2)56(67)78-34(8)60(68)20-21-61(69)38-17-16-36-22-37(18-19-58(36,10)39(38)23-44(59(60,61)11)79-35(9)62)80-45-24-40(63)51(30(4)73-45)81-46-25-41(64)52(31(5)74-46)82-47-26-42(70-12)53(32(6)75-47)83-48-27-43(71-13)54(33(7)76-48)84-57-50(66)55(72-14)49(65)29(3)77-57/h28-34,36-55,57,63-66,68-69H,15-27H2,1-14H3/t28?,29-,30-,31-,32-,33-,34-,36+,37+,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-,55+,57+,58+,59-,60-,61+/m1/s1
• InChIKey: ZEKGTPFAPKUVAX-VWCMSNHLSA-N
• XLogP: 4.09
• TPSA: 293.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.46
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

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

The IUPAC name of [(1R)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbutanoate (CID 101096984) is [(1R)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbutanoate.

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

The canonical SMILES for [(1R)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbutanoate is CCC(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](O)[C@H](O[C@H]7C[C@@H](OC)[C@H](O[C@H]8C[C@@H](OC)[C@H](O[C@@H]9O[C@H](C)[C@@H](O)[C@H](OC)[C@H]9O)[C@@H](C)O8)[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@]12C.

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

The InChIKey is ZEKGTPFAPKUVAX-VWCMSNHLSA-N. The full InChI is InChI=1S/C61H102O23/c1-15-28(2)56(67)78-34(8)60(68)20-21-61(69)38-17-16-36-22-37(18-19-58(36,10)39(38)23-44(59(60,61)11)79-35(9)62)80-45-24-40(63)51(30(4)73-45)81-46-25-41(64)52(31(5)74-46)82-47-26-42(70-12)53(32(6)75-47)83-48-27-43(71-13)54(33(7)76-48)84-57-50(66)55(72-14)49(65)29(3)77-57/h28-34,36-55,57,63-66,68-69H,15-27H2,1-14H3/t28?,29-,30-,31-,32-,33-,34-,36+,37+,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-,55+,57+,58+,59-,60-,61+/m1/s1.

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

[(1R)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbutanoate has a molecular weight of 1203.46 g/mol, XLogP of 4.09, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(3S,5S,8R,9S,10S,12R,13S,14S,17S)-12-acetyloxy-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbutanoate is sourced from PubChem (CID 101096984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).