[(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2S,4S,5R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxyoxan-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

C62H88O21 — CID 44575232

About [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2S,4S,5R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxyoxan-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,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2S,4S,5R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxyoxan-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 44575232) has the molecular formula C62H88O21 and a molecular weight of 1169.36 g/mol. Its IUPAC name is [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2S,4S,5R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxyoxan-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,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2S,4S,5R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxyoxan-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: 44575232
• Molecular Formula: C62H88O21
• Molecular Weight: 1169.36 g/mol
• Exact Mass: 1168.58
• IUPAC Name: [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2S,4S,5R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxyoxan-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]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4CO[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(=O)c6ccccc6)[C@@]6(C)[C@]7(O)CC[C@]6(O)[C@H](C)OC(=O)c6ccccc6)C5)C[C@@H]4OC)O[C@@H]3C)C[C@H]2OC)[C@@H]1O
• InChI: InChI=1S/C62H88O21/c1-33-50(63)54(73-10)51(64)57(77-33)83-53-35(3)76-49(30-43(53)72-9)82-52-34(2)75-48(29-42(52)71-8)80-44-32-74-47(28-41(44)70-7)79-40-22-23-58(5)39(27-40)21-24-61(68)45(58)31-46(81-56(66)38-19-15-12-16-20-38)59(6)60(67,25-26-62(59,61)69)36(4)78-55(65)37-17-13-11-14-18-37/h11-21,33-36,40-54,57,63-64,67-69H,22-32H2,1-10H3/t33-,34-,35-,36+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52-,53-,54+,57+,58+,59-,60+,61+,62-/m1/s1
• InChIKey: YXHDBGGZLZSWFF-IDGDGNRRSA-N
• XLogP: 5.07
• TPSA: 264.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.36
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	5
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,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2S,4S,5R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxyoxan-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,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2S,4S,5R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxyoxan-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 44575232) is [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2S,4S,5R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxyoxan-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,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2S,4S,5R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxyoxan-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,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2S,4S,5R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxyoxan-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]1[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@@H]4CO[C@@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(=O)c6ccccc6)[C@@]6(C)[C@]7(O)CC[C@]6(O)[C@H](C)OC(=O)c6ccccc6)C5)C[C@@H]4OC)O[C@@H]3C)C[C@H]2OC)[C@@H]1O.

What is the InChIKey of [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2S,4S,5R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxyoxan-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 YXHDBGGZLZSWFF-IDGDGNRRSA-N. The full InChI is InChI=1S/C62H88O21/c1-33-50(63)54(73-10)51(64)57(77-33)83-53-35(3)76-49(30-43(53)72-9)82-52-34(2)75-48(29-42(52)71-8)80-44-32-74-47(28-41(44)70-7)79-40-22-23-58(5)39(27-40)21-24-61(68)45(58)31-46(81-56(66)38-19-15-12-16-20-38)59(6)60(67,25-26-62(59,61)69)36(4)78-55(65)37-17-13-11-14-18-37/h11-21,33-36,40-54,57,63-64,67-69H,22-32H2,1-10H3/t33-,34-,35-,36+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52-,53-,54+,57+,58+,59-,60+,61+,62-/m1/s1.

What are the key properties of [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2S,4S,5R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxyoxan-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,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2S,4S,5R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxyoxan-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 1169.36 g/mol, XLogP of 5.07, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9R,10R,12R,13R,14R,17R)-17-[(1S)-1-benzoyloxyethyl]-3-[(2S,4S,5R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5S,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-4-methoxyoxan-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 44575232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).