(4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one — IUPAC name, SMILES, InChIKey & properties

Name: (4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one

(4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one (PubChem CID 162951349) has the molecular formula C42H64O15 and a molecular weight of 808.96 g/mol. Its IUPAC name is (4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one.

Molecular Properties

Compound Name	(4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
PubChem CID	162951349
Molecular Formula	C42H64O15
Molecular Weight	808.96 g/mol
Exact Mass	808.42
IUPAC Name	(4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
SMILES	CO[C@H]1[C@H](O)[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@H]5CO[C@@]6(C)OC=C(CC[C@@H]43)[C@@H]56)C2)O[C@@H](C)[C@@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1
InChI	InChI=1S/C42H64O15/c1-20-34(43)28(46-6)16-31(51-20)56-36-21(2)52-32(17-29(36)47-7)57-37-22(3)53-40(35(44)38(37)48-8)54-25-13-14-41(4)24(15-25)10-11-26-27(41)12-9-23-18-49-42(5)33(23)30(19-50-42)55-39(26)45/h10,18,20-22,25-38,40,43-44H,9,11-17,19H2,1-8H3/t20-,21-,22+,25+,26-,27+,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38+,40-,41+,42-/m1/s1
InChIKey	UGPRSKLZICXSBQ-OEFYYDOPSA-N
XLogP	3.66
TPSA	168.29 Å²
H-Bond Donors	2
H-Bond Acceptors	15
Rotatable Bonds	9
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.96
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Analyze (4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one?

The IUPAC name of (4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one (CID 162951349) is (4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one.

What is the SMILES notation for (4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one?

The canonical SMILES for (4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one is CO[C@H]1[C@H](O)[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@H]5CO[C@@]6(C)OC=C(CC[C@@H]43)[C@@H]56)C2)O[C@@H](C)[C@@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1.

What is the InChIKey of (4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one?

The InChIKey is UGPRSKLZICXSBQ-OEFYYDOPSA-N. The full InChI is InChI=1S/C42H64O15/c1-20-34(43)28(46-6)16-31(51-20)56-36-21(2)52-32(17-29(36)47-7)57-37-22(3)53-40(35(44)38(37)48-8)54-25-13-14-41(4)24(15-25)10-11-26-27(41)12-9-23-18-49-42(5)33(23)30(19-50-42)55-39(26)45/h10,18,20-22,25-38,40,43-44H,9,11-17,19H2,1-8H3/t20-,21-,22+,25+,26-,27+,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38+,40-,41+,42-/m1/s1.

What are the key properties of (4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one?

Where does this data come from?

All data for (4S,5R,8S,13R,16R,19S,22S)-8-[(2S,3S,4S,5S,6S)-3-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one is sourced from PubChem (CID 162951349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).