[(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate

C67H90O26 — CID 10931273

About [(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate

[(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (PubChem CID 10931273) has the molecular formula C67H90O26 and a molecular weight of 1311.43 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
• PubChem CID: 10931273
• Molecular Formula: C67H90O26
• Molecular Weight: 1311.43 g/mol
• Exact Mass: 1310.57
• IUPAC Name: [(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](OC[C@H](C)CCC(=O)[C@@H](C)C4C(=O)C[C@H]5[C@@H]6CC=C7C[C@@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9OC(=O)c9ccc(OC)cc9)[C@H]8OC(C)=O)CC[C@]7(C)[C@H]6CC[C@]45C)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C67H90O26/c1-32(27-82-62-58(87-34(3)68)54(49(74)30-83-62)92-63-56(52(76)47(72)28-84-63)90-60(78)36-10-15-39(80-7)16-11-36)9-20-45(70)33(2)51-46(71)26-44-42-19-14-38-25-41(21-23-66(38,5)43(42)22-24-67(44,51)6)89-65-59(88-35(4)69)55(50(75)31-86-65)93-64-57(53(77)48(73)29-85-64)91-61(79)37-12-17-40(81-8)18-13-37/h10-18,32-33,41-44,47-59,62-65,72-77H,9,19-31H2,1-8H3/t32-,33-,41+,42-,43+,44+,47-,48-,49+,50+,51?,52+,53+,54+,55+,56-,57-,58-,59-,62-,63+,64+,65+,66+,67+/m1/s1
• InChIKey: SOHVKRHACZSGOD-GEVNTNIESA-N
• XLogP: 3.46
• TPSA: 353.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.43
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The IUPAC name of [(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (CID 10931273) is [(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate.

What is the SMILES notation for [(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The canonical SMILES for [(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](OC[C@H](C)CCC(=O)[C@@H](C)C4C(=O)C[C@H]5[C@@H]6CC=C7C[C@@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9OC(=O)c9ccc(OC)cc9)[C@H]8OC(C)=O)CC[C@]7(C)[C@H]6CC[C@]45C)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1.

What is the InChIKey of [(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The InChIKey is SOHVKRHACZSGOD-GEVNTNIESA-N. The full InChI is InChI=1S/C67H90O26/c1-32(27-82-62-58(87-34(3)68)54(49(74)30-83-62)92-63-56(52(76)47(72)28-84-63)90-60(78)36-10-15-39(80-7)16-11-36)9-20-45(70)33(2)51-46(71)26-44-42-19-14-38-25-41(21-23-66(38,5)43(42)22-24-67(44,51)6)89-65-59(88-35(4)69)55(50(75)31-86-65)93-64-57(53(77)48(73)29-85-64)91-61(79)37-12-17-40(81-8)18-13-37/h10-18,32-33,41-44,47-59,62-65,72-77H,9,19-31H2,1-8H3/t32-,33-,41+,42-,43+,44+,47-,48-,49+,50+,51?,52+,53+,54+,55+,56-,57-,58-,59-,62-,63+,64+,65+,66+,67+/m1/s1.

What are the key properties of [(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

[(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate has a molecular weight of 1311.43 g/mol, XLogP of 3.46, 22 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 10931273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).