(5R,8S,16S,19S)-8-[(2S,4S)-3-[(2S,4R)-5-[(2S,4S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-5,9,9,14-tetramethyl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-18-one

C59H94O28 — CID 170928702

About (5R,8S,16S,19S)-8-[(2S,4S)-3-[(2S,4R)-5-[(2S,4S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-5,9,9,14-tetramethyl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-18-one

(5R,8S,16S,19S)-8-[(2S,4S)-3-[(2S,4R)-5-[(2S,4S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-5,9,9,14-tetramethyl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-18-one (PubChem CID 170928702) has the molecular formula C59H94O28 and a molecular weight of 1251.37 g/mol. Its IUPAC name is (5R,8S,16S,19S)-8-[(2S,4S)-3-[(2S,4R)-5-[(2S,4S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-5,9,9,14-tetramethyl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-18-one.

Molecular Properties

• Compound Name: (5R,8S,16S,19S)-8-[(2S,4S)-3-[(2S,4R)-5-[(2S,4S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-5,9,9,14-tetramethyl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-18-one
• PubChem CID: 170928702
• Molecular Formula: C59H94O28
• Molecular Weight: 1251.37 g/mol
• Exact Mass: 1250.59
• IUPAC Name: (5R,8S,16S,19S)-8-[(2S,4S)-3-[(2S,4R)-5-[(2S,4S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-5,9,9,14-tetramethyl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-18-one
• SMILES: C=C(C)CCC[C@](C)(O)[C@@H]1[C@@H]2CC3(C)C4=CCC5C(C)(C)[C@@H](O[C@@H]6OCC(O[C@@H]7OC(CO)C(O)[C@H](O)C7O)[C@H](O)C6O[C@@H]6OC(CO)C(O[C@@H]7OC(CO)C(O)[C@H](O[C@@H]8OC(CO)C(O)[C@H](O)C8O)C7O)[C@H](O)C6O)CC[C@]5(C)C4CCC13C(=O)O2
• InChI: InChI=1S/C59H94O28/c1-23(2)9-8-14-58(7,76)48-26-17-57(6)25-10-11-32-55(3,4)33(13-15-56(32,5)24(25)12-16-59(48,57)54(75)83-26)84-53-47(37(67)31(22-77-53)82-49-41(71)38(68)34(64)27(18-60)78-49)87-51-43(73)40(70)45(30(21-63)81-51)85-52-44(74)46(36(66)29(20-62)80-52)86-50-42(72)39(69)35(65)28(19-61)79-50/h10,24,26-53,60-74,76H,1,8-9,11-22H2,2-7H3/t24?,26-,27?,28?,29?,30?,31?,32?,33-,34?,35?,36?,37-,38-,39-,40+,41?,42?,43?,44?,45?,46-,47?,48-,49-,50-,51-,52-,53-,56+,57?,58-,59?/m0/s1
• InChIKey: CSLPNMVPVBLLHX-OVAHYZCHSA-N
• XLogP: -4.27
• TPSA: 442.28 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.37
LogP ≤ 5	-4.27
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,8S,16S,19S)-8-[(2S,4S)-3-[(2S,4R)-5-[(2S,4S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-5,9,9,14-tetramethyl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-18-one?

The IUPAC name of (5R,8S,16S,19S)-8-[(2S,4S)-3-[(2S,4R)-5-[(2S,4S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-5,9,9,14-tetramethyl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-18-one (CID 170928702) is (5R,8S,16S,19S)-8-[(2S,4S)-3-[(2S,4R)-5-[(2S,4S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-5,9,9,14-tetramethyl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-18-one.

What is the SMILES notation for (5R,8S,16S,19S)-8-[(2S,4S)-3-[(2S,4R)-5-[(2S,4S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-5,9,9,14-tetramethyl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-18-one?

The canonical SMILES for (5R,8S,16S,19S)-8-[(2S,4S)-3-[(2S,4R)-5-[(2S,4S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-5,9,9,14-tetramethyl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-18-one is C=C(C)CCC[C@](C)(O)[C@@H]1[C@@H]2CC3(C)C4=CCC5C(C)(C)[C@@H](O[C@@H]6OCC(O[C@@H]7OC(CO)C(O)[C@H](O)C7O)[C@H](O)C6O[C@@H]6OC(CO)C(O[C@@H]7OC(CO)C(O)[C@H](O[C@@H]8OC(CO)C(O)[C@H](O)C8O)C7O)[C@H](O)C6O)CC[C@]5(C)C4CCC13C(=O)O2.

What is the InChIKey of (5R,8S,16S,19S)-8-[(2S,4S)-3-[(2S,4R)-5-[(2S,4S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-5,9,9,14-tetramethyl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-18-one?

The InChIKey is CSLPNMVPVBLLHX-OVAHYZCHSA-N. The full InChI is InChI=1S/C59H94O28/c1-23(2)9-8-14-58(7,76)48-26-17-57(6)25-10-11-32-55(3,4)33(13-15-56(32,5)24(25)12-16-59(48,57)54(75)83-26)84-53-47(37(67)31(22-77-53)82-49-41(71)38(68)34(64)27(18-60)78-49)87-51-43(73)40(70)45(30(21-63)81-51)85-52-44(74)46(36(66)29(20-62)80-52)86-50-42(72)39(69)35(65)28(19-61)79-50/h10,24,26-53,60-74,76H,1,8-9,11-22H2,2-7H3/t24?,26-,27?,28?,29?,30?,31?,32?,33-,34?,35?,36?,37-,38-,39-,40+,41?,42?,43?,44?,45?,46-,47?,48-,49-,50-,51-,52-,53-,56+,57?,58-,59?/m0/s1.

What are the key properties of (5R,8S,16S,19S)-8-[(2S,4S)-3-[(2S,4R)-5-[(2S,4S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-5,9,9,14-tetramethyl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-18-one?

(5R,8S,16S,19S)-8-[(2S,4S)-3-[(2S,4R)-5-[(2S,4S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-5,9,9,14-tetramethyl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-18-one has a molecular weight of 1251.37 g/mol, XLogP of -4.27, 19 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,16S,19S)-8-[(2S,4S)-3-[(2S,4R)-5-[(2S,4S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[(2S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-5,9,9,14-tetramethyl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-18-one is sourced from PubChem (CID 170928702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).