[(3S,5S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,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-5,14-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate

C51H76O17 — CID 25058824

About [(3S,5S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,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-5,14-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate

[(3S,5S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,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-5,14-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate (PubChem CID 25058824) has the molecular formula C51H76O17 and a molecular weight of 961.15 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,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-5,14-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate.

Molecular Properties

• Compound Name: [(3S,5S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,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-5,14-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
• PubChem CID: 25058824
• Molecular Formula: C51H76O17
• Molecular Weight: 961.15 g/mol
• Exact Mass: 960.51
• IUPAC Name: [(3S,5S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,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-5,14-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
• SMILES: CO[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](OC(=O)c7ccccc7)[C@]7(C)[C@@H]([C@H](C)OC(C)=O)CC[C@]7(O)[C@@H]6C=C[C@@]5(O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C51H76O17/c1-26(61-30(5)52)33-18-21-51(57)34-17-20-50(56)25-32(16-19-48(50,6)35(34)22-38(49(33,51)7)66-46(55)31-14-12-11-13-15-31)65-39-23-36(58-8)43(28(3)62-39)67-40-24-37(59-9)44(29(4)63-40)68-47-42(54)45(60-10)41(53)27(2)64-47/h11-15,17,20,26-29,32-45,47,53-54,56-57H,16,18-19,21-25H2,1-10H3/t26-,27+,28+,29+,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,47-,48+,49-,50+,51-/m0/s1
• InChIKey: OGBBARCOZOAUDX-CDIPCRHJSA-N
• XLogP: 4.38
• TPSA: 216.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.15
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,5S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,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-5,14-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate (CID 25058824) is [(3S,5S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,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-5,14-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate.

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

The canonical SMILES for [(3S,5S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,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-5,14-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate is CO[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](OC(=O)c7ccccc7)[C@]7(C)[C@@H]([C@H](C)OC(C)=O)CC[C@]7(O)[C@@H]6C=C[C@@]5(O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O.

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

The InChIKey is OGBBARCOZOAUDX-CDIPCRHJSA-N. The full InChI is InChI=1S/C51H76O17/c1-26(61-30(5)52)33-18-21-51(57)34-17-20-50(56)25-32(16-19-48(50,6)35(34)22-38(49(33,51)7)66-46(55)31-14-12-11-13-15-31)65-39-23-36(58-8)43(28(3)62-39)67-40-24-37(59-9)44(29(4)63-40)68-47-42(54)45(60-10)41(53)27(2)64-47/h11-15,17,20,26-29,32-45,47,53-54,56-57H,16,18-19,21-25H2,1-10H3/t26-,27+,28+,29+,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,47-,48+,49-,50+,51-/m0/s1.

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

[(3S,5S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,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-5,14-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate has a molecular weight of 961.15 g/mol, XLogP of 4.38, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,8R,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,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-5,14-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate is sourced from PubChem (CID 25058824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).