[(3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(7S,10R,16S)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21,22-trioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-4-en-7-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C53H74O20 — CID 6479803

About [(3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(7S,10R,16S)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21,22-trioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-4-en-7-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(7S,10R,16S)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21,22-trioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-4-en-7-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 6479803) has the molecular formula C53H74O20 and a molecular weight of 1031.15 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(7S,10R,16S)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21,22-trioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-4-en-7-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(7S,10R,16S)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21,22-trioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-4-en-7-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 6479803
• Molecular Formula: C53H74O20
• Molecular Weight: 1031.15 g/mol
• Exact Mass: 1030.48
• IUPAC Name: [(3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(7S,10R,16S)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21,22-trioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-4-en-7-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC(C)=CC1CC(C)(O)C2C3CCC4C(CC=C5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](OC7O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c8ccc(O)cc8)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)CC[C@@]54C)C34CC2(OO4)O1
• InChI: InChI=1S/C53H74O20/c1-25(2)19-28-20-51(6,63)45-31-13-12-29-30(52(31)24-53(45,71-28)73-72-52)14-15-35-49(3,4)36(17-18-50(29,35)5)67-48-44(70-46-40(61)38(59)33(21-54)65-46)42(32(57)23-64-48)69-47-41(62)43(39(60)34(22-55)66-47)68-37(58)16-9-26-7-10-27(56)11-8-26/h7-11,15-16,19,28-34,36,38-48,54-57,59-63H,12-14,17-18,20-24H2,1-6H3/b16-9+/t28?,29?,30?,31?,32-,33+,34-,36+,38+,39-,40-,41-,42+,43+,44-,45?,46+,47?,48+,50-,51?,52?,53?/m1/s1
• InChIKey: ROWIEEHCYNJHPP-YQVGOIDRSA-N
• XLogP: 1.79
• TPSA: 291.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.15
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(7S,10R,16S)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21,22-trioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-4-en-7-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(7S,10R,16S)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21,22-trioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-4-en-7-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 6479803) is [(3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(7S,10R,16S)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21,22-trioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-4-en-7-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(7S,10R,16S)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21,22-trioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-4-en-7-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(7S,10R,16S)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21,22-trioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-4-en-7-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is CC(C)=CC1CC(C)(O)C2C3CCC4C(CC=C5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](OC7O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c8ccc(O)cc8)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)CC[C@@]54C)C34CC2(OO4)O1.

What is the InChIKey of [(3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(7S,10R,16S)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21,22-trioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-4-en-7-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is ROWIEEHCYNJHPP-YQVGOIDRSA-N. The full InChI is InChI=1S/C53H74O20/c1-25(2)19-28-20-51(6,63)45-31-13-12-29-30(52(31)24-53(45,71-28)73-72-52)14-15-35-49(3,4)36(17-18-50(29,35)5)67-48-44(70-46-40(61)38(59)33(21-54)65-46)42(32(57)23-64-48)69-47-41(62)43(39(60)34(22-55)66-47)68-37(58)16-9-26-7-10-27(56)11-8-26/h7-11,15-16,19,28-34,36,38-48,54-57,59-63H,12-14,17-18,20-24H2,1-6H3/b16-9+/t28?,29?,30?,31?,32-,33+,34-,36+,38+,39-,40-,41-,42+,43+,44-,45?,46+,47?,48+,50-,51?,52?,53?/m1/s1.

What are the key properties of [(3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(7S,10R,16S)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21,22-trioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-4-en-7-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(7S,10R,16S)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21,22-trioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-4-en-7-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 1031.15 g/mol, XLogP of 1.79, 12 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(7S,10R,16S)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21,22-trioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-4-en-7-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 6479803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).