[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C57H84O22 — CID 44575235

About [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 44575235) has the molecular formula C57H84O22 and a molecular weight of 1121.28 g/mol. Its IUPAC name is [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 44575235
• Molecular Formula: C57H84O22
• Molecular Weight: 1121.28 g/mol
• Exact Mass: 1120.55
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C/c4ccc(O)cc4)[C@@]4(C)[C@]5(O)CC[C@]4(O)C(C)=O)C3)C[C@H]2OC)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1
• InChI: InChI=1S/C57H84O22/c1-28-49(77-44-24-37(69-8)50(29(2)72-44)78-45-25-38(70-9)51(30(3)73-45)79-52-48(64)47(63)46(62)39(27-58)75-52)36(68-7)23-43(71-28)74-35-17-18-53(5)33(22-35)16-19-56(66)40(53)26-41(54(6)55(65,31(4)59)20-21-57(54,56)67)76-42(61)15-12-32-10-13-34(60)14-11-32/h10-16,28-30,35-41,43-52,58,60,62-67H,17-27H2,1-9H3/b15-12+/t28-,29-,30-,35+,36-,37+,38+,39-,40-,41-,43+,44+,45+,46-,47+,48-,49-,50-,51-,52+,53+,54-,55+,56+,57-/m1/s1
• InChIKey: GHXBXPWGPDQWPN-QEDPWYQISA-N
• XLogP: 2.23
• TPSA: 306.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.28
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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 [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 44575235) is [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C/c4ccc(O)cc4)[C@@]4(C)[C@]5(O)CC[C@]4(O)C(C)=O)C3)C[C@H]2OC)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1.

What is the InChIKey of [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is GHXBXPWGPDQWPN-QEDPWYQISA-N. The full InChI is InChI=1S/C57H84O22/c1-28-49(77-44-24-37(69-8)50(29(2)72-44)78-45-25-38(70-9)51(30(3)73-45)79-52-48(64)47(63)46(62)39(27-58)75-52)36(68-7)23-43(71-28)74-35-17-18-53(5)33(22-35)16-19-56(66)40(53)26-41(54(6)55(65,31(4)59)20-21-57(54,56)67)76-42(61)15-12-32-10-13-34(60)14-11-32/h10-16,28-30,35-41,43-52,58,60,62-67H,17-27H2,1-9H3/b15-12+/t28-,29-,30-,35+,36-,37+,38+,39-,40-,41-,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-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 1121.28 g/mol, XLogP of 2.23, 16 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9R,10R,12R,13S,14R,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 44575235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).