[(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

C44H62O18 — CID 22524261

About [(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

[(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 22524261) has the molecular formula C44H62O18 and a molecular weight of 878.96 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 22524261
• Molecular Formula: C44H62O18
• Molecular Weight: 878.96 g/mol
• Exact Mass: 878.39
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4CCC5(C)C(=CCC6C5CCC5(C)C(C(C)=O)CC(O)C65O)C4)O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@@H]2O)cc(OC)c1O
• InChI: InChI=1S/C44H62O18/c1-20(46)26-17-31(47)44(55)25-8-7-22-16-23(10-12-42(22,2)24(25)11-13-43(26,44)3)59-41-39(37(53)34(50)29(18-45)60-41)62-40-38(54)36(52)35(51)30(61-40)19-58-32(48)9-6-21-14-27(56-4)33(49)28(15-21)57-5/h6-7,9,14-15,23-26,29-31,34-41,45,47,49-55H,8,10-13,16-19H2,1-5H3/b9-6-/t23?,24?,25?,26?,29-,30-,31?,34-,35-,36-,37-,38-,39-,40+,41-,42?,43?,44?/m1/s1
• InChIKey: SDTRDZCVVFORLC-JAMPGJNESA-N
• XLogP: 0.24
• TPSA: 280.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.96
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 22524261) is [(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4CCC5(C)C(=CCC6C5CCC5(C)C(C(C)=O)CC(O)C65O)C4)O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@@H]2O)cc(OC)c1O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The InChIKey is SDTRDZCVVFORLC-JAMPGJNESA-N. The full InChI is InChI=1S/C44H62O18/c1-20(46)26-17-31(47)44(55)25-8-7-22-16-23(10-12-42(22,2)24(25)11-13-43(26,44)3)59-41-39(37(53)34(50)29(18-45)60-41)62-40-38(54)36(52)35(51)30(61-40)19-58-32(48)9-6-21-14-27(56-4)33(49)28(15-21)57-5/h6-7,9,14-15,23-26,29-31,34-41,45,47,49-55H,8,10-13,16-19H2,1-5H3/b9-6-/t23?,24?,25?,26?,29-,30-,31?,34-,35-,36-,37-,38-,39-,40+,41-,42?,43?,44?/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

[(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 878.96 g/mol, XLogP of 0.24, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6R)-2-[(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 22524261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).