[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-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

C57H92O21 — CID 10843824

About [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-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-acetyl-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 10843824) has the molecular formula C57H92O21 and a molecular weight of 1113.34 g/mol. Its IUPAC name is [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-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-acetyl-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: 10843824
• Molecular Formula: C57H92O21
• Molecular Weight: 1113.34 g/mol
• Exact Mass: 1112.61
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-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: COC1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4[C@H](O)C[C@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(C)=O)[C@]6(C)[C@H](C(C)=O)CC[C@@]67O)C5)O[C@@H]4C)C[C@H]3OC)C[C@H]2OC)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1
• InChI: InChI=1S/C57H92O21/c1-27(58)36-16-19-57(63)55(36,9)43(73-33(7)59)26-42-54(8)17-15-35(20-34(54)14-18-56(42,57)62)74-44-21-37(60)50(29(3)69-44)75-46-23-39(65-11)52(30(4)70-46)77-48-25-41(67-13)53(32(6)72-48)78-47-24-40(66-12)51(31(5)71-47)76-45-22-38(64-10)49(61)28(2)68-45/h14,28-32,35-53,60-63H,15-26H2,1-13H3/t28-,29-,30-,31-,32-,35+,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: GJHXVQHRCVXALH-JFVVRFALSA-N
• XLogP: 4.31
• TPSA: 253.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.34
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
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,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-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-acetyl-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 10843824) is [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-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-acetyl-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-acetyl-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 COC1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4[C@H](O)C[C@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(C)=O)[C@]6(C)[C@H](C(C)=O)CC[C@@]67O)C5)O[C@@H]4C)C[C@H]3OC)C[C@H]2OC)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1.

What is the InChIKey of [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-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 GJHXVQHRCVXALH-JFVVRFALSA-N. The full InChI is InChI=1S/C57H92O21/c1-27(58)36-16-19-57(63)55(36,9)43(73-33(7)59)26-42-54(8)17-15-35(20-34(54)14-18-56(42,57)62)74-44-21-37(60)50(29(3)69-44)75-46-23-39(65-11)52(30(4)70-46)77-48-25-41(67-13)53(32(6)72-48)78-47-24-40(66-12)51(31(5)71-47)76-45-22-38(64-10)49(61)28(2)68-45/h14,28-32,35-53,60-63H,15-26H2,1-13H3/t28-,29-,30-,31-,32-,35+,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-acetyl-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-acetyl-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 1113.34 g/mol, XLogP of 4.31, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-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 10843824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).