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

C58H94O21 — CID 10772577

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

[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 10772577) has the molecular formula C58H94O21 and a molecular weight of 1127.37 g/mol. Its IUPAC name is [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

• Compound Name: [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
• PubChem CID: 10772577
• Molecular Formula: C58H94O21
• Molecular Weight: 1127.37 g/mol
• Exact Mass: 1126.63
• IUPAC Name: [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
• SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(C)=O)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@@H]1C[C@@H](OC)[C@@H](O[C@@H]2C[C@@H](OC)[C@@H](O[C@H]3C[C@H](OC)[C@H](O[C@@H]4C[C@@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)O3)[C@H](C)O2)[C@H](C)O1
• InChI: InChI=1S/C58H94O21/c1-28-50(61)39(64-10)23-46(69-28)76-52-30(3)71-48(25-41(52)66-12)78-54-32(5)73-49(27-43(54)68-14)79-53-31(4)72-47(26-42(53)67-13)77-51-29(2)70-45(24-40(51)65-11)75-36-17-18-55(8)35(21-36)15-16-37-38(55)22-44(74-34(7)60)56(9)57(62,33(6)59)19-20-58(37,56)63/h15,28-32,36-54,61-63H,16-27H2,1-14H3/t28-,29+,30+,31-,32-,36-,37+,38-,39+,40-,41-,42+,43+,44+,45-,46+,47+,48-,49+,50-,51+,52+,53-,54-,55-,56+,57+,58-/m0/s1
• InChIKey: OUOKPPSSAKDBQQ-YIZISWRWSA-N
• XLogP: 4.96
• TPSA: 242.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.37
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (CID 10772577) is [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

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

The canonical SMILES for [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(C)=O)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@@H]1C[C@@H](OC)[C@@H](O[C@@H]2C[C@@H](OC)[C@@H](O[C@H]3C[C@H](OC)[C@H](O[C@@H]4C[C@@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)O3)[C@H](C)O2)[C@H](C)O1.

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

The InChIKey is OUOKPPSSAKDBQQ-YIZISWRWSA-N. The full InChI is InChI=1S/C58H94O21/c1-28-50(61)39(64-10)23-46(69-28)76-52-30(3)71-48(25-41(52)66-12)78-54-32(5)73-49(27-43(54)68-14)79-53-31(4)72-47(26-42(53)67-13)77-51-29(2)70-45(24-40(51)65-11)75-36-17-18-55(8)35(21-36)15-16-37-38(55)22-44(74-34(7)60)56(9)57(62,33(6)59)19-20-58(37,56)63/h15,28-32,36-54,61-63H,16-27H2,1-14H3/t28-,29+,30+,31-,32-,36-,37+,38-,39+,40-,41-,42+,43+,44+,45-,46+,47+,48-,49+,50-,51+,52+,53-,54-,55-,56+,57+,58-/m0/s1.

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

[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate has a molecular weight of 1127.37 g/mol, XLogP of 4.96, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 10772577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).