[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetyloxy-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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate

C65H98O23 — CID 10080077

About [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetyloxy-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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate

[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetyloxy-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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate (PubChem CID 10080077) has the molecular formula C65H98O23 and a molecular weight of 1247.48 g/mol. Its IUPAC name is [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetyloxy-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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate.

Molecular Properties

• Compound Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetyloxy-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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
• PubChem CID: 10080077
• Molecular Formula: C65H98O23
• Molecular Weight: 1247.48 g/mol
• Exact Mass: 1246.65
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetyloxy-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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
• SMILES: CO[C@H]1C[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](OC)C[C@H](O[C@H]5[C@@H](OC)C[C@H](O[C@H]6CC[C@@]7(C)C(=CC[C@]8(O)[C@@H]7C[C@@H](OC(=O)c7ccccc7)[C@@]7(C)[C@]8(O)CC[C@@]7(O)C(C)=O)C6)O[C@@H]5C)O[C@@H]4C)C[C@H]3OC)C[C@H]2OC)O[C@H](C)[C@H]1OC(C)=O
• InChI: InChI=1S/C65H98O23/c1-33-55(82-39(7)67)43(72-10)28-51(78-33)85-57-35(3)80-53(30-45(57)74-12)87-59-37(5)81-54(31-47(59)76-14)88-58-36(4)79-52(29-46(58)75-13)86-56-34(2)77-50(27-44(56)73-11)83-42-21-22-61(8)41(26-42)20-23-64(70)48(61)32-49(84-60(68)40-18-16-15-17-19-40)62(9)63(69,38(6)66)24-25-65(62,64)71/h15-20,33-37,42-59,69-71H,21-32H2,1-14H3/t33-,34-,35-,36-,37-,42+,43+,44+,45-,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56-,57-,58-,59-,61+,62-,63-,64+,65-/m1/s1
• InChIKey: ILZOULDUNXUJFC-NTAYAGEQSA-N
• XLogP: 5.94
• TPSA: 268.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.48
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetyloxy-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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate?

The IUPAC name of [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetyloxy-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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate (CID 10080077) is [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetyloxy-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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate.

What is the SMILES notation for [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetyloxy-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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate?

The canonical SMILES for [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetyloxy-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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate is CO[C@H]1C[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](OC)C[C@H](O[C@H]5[C@@H](OC)C[C@H](O[C@H]6CC[C@@]7(C)C(=CC[C@]8(O)[C@@H]7C[C@@H](OC(=O)c7ccccc7)[C@@]7(C)[C@]8(O)CC[C@@]7(O)C(C)=O)C6)O[C@@H]5C)O[C@@H]4C)C[C@H]3OC)C[C@H]2OC)O[C@H](C)[C@H]1OC(C)=O.

What is the InChIKey of [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetyloxy-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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate?

The InChIKey is ILZOULDUNXUJFC-NTAYAGEQSA-N. The full InChI is InChI=1S/C65H98O23/c1-33-55(82-39(7)67)43(72-10)28-51(78-33)85-57-35(3)80-53(30-45(57)74-12)87-59-37(5)81-54(31-47(59)76-14)88-58-36(4)79-52(29-46(58)75-13)86-56-34(2)77-50(27-44(56)73-11)83-42-21-22-61(8)41(26-42)20-23-64(70)48(61)32-49(84-60(68)40-18-16-15-17-19-40)62(9)63(69,38(6)66)24-25-65(62,64)71/h15-20,33-37,42-59,69-71H,21-32H2,1-14H3/t33-,34-,35-,36-,37-,42+,43+,44+,45-,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56-,57-,58-,59-,61+,62-,63-,64+,65-/m1/s1.

What are the key properties of [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetyloxy-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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate?

[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetyloxy-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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate has a molecular weight of 1247.48 g/mol, XLogP of 5.94, 19 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetyloxy-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-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate is sourced from PubChem (CID 10080077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).