(2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-[(2S)-2-hydroxy-4-methylpentyl]-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-8-one — IUPAC name, SMILES, InChIKey & properties

Name: (2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-[(2S)-2-hydroxy-4-methylpentyl]-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-8-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-[(2S)-2-hydroxy-4-methylpentyl]-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-8-one

(2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-[(2S)-2-hydroxy-4-methylpentyl]-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-8-one (PubChem CID 163109097) has the molecular formula C47H76O17 and a molecular weight of 913.11 g/mol. Its IUPAC name is (2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-[(2S)-2-hydroxy-4-methylpentyl]-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-8-one.

Molecular Properties

Compound Name	(2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-[(2S)-2-hydroxy-4-methylpentyl]-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-8-one
PubChem CID	163109097
Molecular Formula	C47H76O17
Molecular Weight	913.11 g/mol
Exact Mass	912.51
IUPAC Name	(2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-[(2S)-2-hydroxy-4-methylpentyl]-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-8-one
SMILES	CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CO[C@@H](O[C@H]4CC[C@]5(C)[C@@H]6CC[C@]78C(=O)O[C@@](C)(C[C@@H](O)CC(C)C)[C@H]7CC[C@@]8(C)C6=CC[C@H]5C4(C)C)[C@H](O)[C@H]3O)OC[C@H]2O)O[C@H](CO)[C@H]1O
InChI	InChI=1S/C47H76O17/c1-22(2)17-23(49)18-46(7)30-12-15-45(6)25-9-10-29-43(3,4)31(13-14-44(29,5)24(25)11-16-47(30,45)42(56)64-46)62-39-34(53)32(51)28(21-59-39)61-40-35(54)37(26(50)20-58-40)63-41-36(55)38(57-8)33(52)27(19-48)60-41/h9,22-24,26-41,48-55H,10-21H2,1-8H3/t23-,24+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41-,44+,45-,46-,47+/m0/s1
InChIKey	GREATIMSNSLJAW-OUWDNDQESA-N
XLogP	1.45
TPSA	252.75 Å²
H-Bond Donors	8
H-Bond Acceptors	17
Rotatable Bonds	12
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.11
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Analyze (2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-[(2S)-2-hydroxy-4-methylpentyl]-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-[(2S)-2-hydroxy-4-methylpentyl]-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-8-one?

The IUPAC name of (2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-[(2S)-2-hydroxy-4-methylpentyl]-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-8-one (CID 163109097) is (2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-[(2S)-2-hydroxy-4-methylpentyl]-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-8-one.

What is the SMILES notation for (2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-[(2S)-2-hydroxy-4-methylpentyl]-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-8-one?

The canonical SMILES for (2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-[(2S)-2-hydroxy-4-methylpentyl]-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-8-one is CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CO[C@@H](O[C@H]4CC[C@]5(C)[C@@H]6CC[C@]78C(=O)O[C@@](C)(C[C@@H](O)CC(C)C)[C@H]7CC[C@@]8(C)C6=CC[C@H]5C4(C)C)[C@H](O)[C@H]3O)OC[C@H]2O)O[C@H](CO)[C@H]1O.

What is the InChIKey of (2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-[(2S)-2-hydroxy-4-methylpentyl]-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-8-one?

The InChIKey is GREATIMSNSLJAW-OUWDNDQESA-N. The full InChI is InChI=1S/C47H76O17/c1-22(2)17-23(49)18-46(7)30-12-15-45(6)25-9-10-29-43(3,4)31(13-14-44(29,5)24(25)11-16-47(30,45)42(56)64-46)62-39-34(53)32(51)28(21-59-39)61-40-35(54)37(26(50)20-58-40)63-41-36(55)38(57-8)33(52)27(19-48)60-41/h9,22-24,26-41,48-55H,10-21H2,1-8H3/t23-,24+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41-,44+,45-,46-,47+/m0/s1.

What are the key properties of (2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-[(2S)-2-hydroxy-4-methylpentyl]-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-8-one?

Where does this data come from?

All data for (2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-[(2S)-2-hydroxy-4-methylpentyl]-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-8-one is sourced from PubChem (CID 163109097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).