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

C57H94O20 — CID 100998116

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

[(3S,8S,9R,10R,12R,13S,14R,17R)-17-ethyl-8,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 100998116) has the molecular formula C57H94O20 and a molecular weight of 1099.36 g/mol. Its IUPAC name is [(3S,8S,9R,10R,12R,13S,14R,17R)-17-ethyl-8,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

• Compound Name: [(3S,8S,9R,10R,12R,13S,14R,17R)-17-ethyl-8,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
• PubChem CID: 100998116
• Molecular Formula: C57H94O20
• Molecular Weight: 1099.36 g/mol
• Exact Mass: 1098.63
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17R)-17-ethyl-8,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
• SMILES: CC[C@@H]1CC[C@@]2(O)[C@]1(C)[C@H](OC(C)=O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](O)[C@H](O[C@H]5C[C@@H](OC)[C@H](O[C@H]6C[C@@H](OC)[C@H](O[C@H]7CC(OC)[C@H](O[C@H]8C[C@@H](OC)[C@H](O)[C@@H](C)O8)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)[C@@H](C)O4)CC3=CC[C@]12O
• InChI: InChI=1S/C57H94O20/c1-14-34-16-20-57(62)55(34,9)43(72-33(7)58)27-42-54(8)18-17-36(21-35(54)15-19-56(42,57)61)73-44-22-37(59)50(29(3)68-44)74-46-24-39(64-11)52(30(4)69-46)76-48-26-41(66-13)53(32(6)71-48)77-47-25-40(65-12)51(31(5)70-47)75-45-23-38(63-10)49(60)28(2)67-45/h15,28-32,34,36-53,59-62H,14,16-27H2,1-13H3/t28-,29-,30-,31-,32-,34-,36+,37-,38-,39-,40?,41-,42-,43-,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54+,55+,56+,57-/m1/s1
• InChIKey: GZHKNXCFOOOXPK-LGUKUCDISA-N
• XLogP: 5.13
• TPSA: 236.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.36
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
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 [(3S,8S,9R,10R,12R,13S,14R,17R)-17-ethyl-8,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?

The IUPAC name of [(3S,8S,9R,10R,12R,13S,14R,17R)-17-ethyl-8,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (CID 100998116) is [(3S,8S,9R,10R,12R,13S,14R,17R)-17-ethyl-8,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

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

The canonical SMILES for [(3S,8S,9R,10R,12R,13S,14R,17R)-17-ethyl-8,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is CC[C@@H]1CC[C@@]2(O)[C@]1(C)[C@H](OC(C)=O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](O)[C@H](O[C@H]5C[C@@H](OC)[C@H](O[C@H]6C[C@@H](OC)[C@H](O[C@H]7CC(OC)[C@H](O[C@H]8C[C@@H](OC)[C@H](O)[C@@H](C)O8)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)[C@@H](C)O4)CC3=CC[C@]12O.

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

The InChIKey is GZHKNXCFOOOXPK-LGUKUCDISA-N. The full InChI is InChI=1S/C57H94O20/c1-14-34-16-20-57(62)55(34,9)43(72-33(7)58)27-42-54(8)18-17-36(21-35(54)15-19-56(42,57)61)73-44-22-37(59)50(29(3)68-44)74-46-24-39(64-11)52(30(4)69-46)76-48-26-41(66-13)53(32(6)71-48)77-47-25-40(65-12)51(31(5)70-47)75-45-23-38(63-10)49(60)28(2)67-45/h15,28-32,34,36-53,59-62H,14,16-27H2,1-13H3/t28-,29-,30-,31-,32-,34-,36+,37-,38-,39-,40?,41-,42-,43-,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54+,55+,56+,57-/m1/s1.

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

[(3S,8S,9R,10R,12R,13S,14R,17R)-17-ethyl-8,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate has a molecular weight of 1099.36 g/mol, XLogP of 5.13, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9R,10R,12R,13S,14R,17R)-17-ethyl-8,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 100998116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).