(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol

C33H38O8 — CID 11295976

IUPAC(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol
SMILESOC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](OCc5ccc6ccccc6c5)[C@H]5OCC=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C/C=C\[C@@H]1O
InChIInChI=1S/C33H38O8/c34-18-30-23(35)8-5-10-24-25(39-30)13-14-26-28(38-24)17-29-32(41-26)33(31-27(40-29)9-3-4-15-36-31)37-19-20-11-12-21-6-1-2-7-22(21)16-20/h1-8,11-14,16,23-35H,9-10,15,17-19H2/b8-5-/t23-,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+/m0/s1
InChIKeyLFFHOHWKJUPKEC-RUXCXDPRSA-N
MW562.66 g/mol
LogP3.39
Rot. Bonds4

About (1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol

(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol (PubChem CID 11295976) has the molecular formula C33H38O8 and a molecular weight of 562.66 g/mol. Its IUPAC name is (1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol.

Molecular Properties

Compound Name(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol
PubChem CID11295976
Molecular FormulaC33H38O8
Molecular Weight562.66 g/mol
Exact Mass562.26
IUPAC Name(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol
SMILESOC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](OCc5ccc6ccccc6c5)[C@H]5OCC=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C/C=C\[C@@H]1O
InChIInChI=1S/C33H38O8/c34-18-30-23(35)8-5-10-24-25(39-30)13-14-26-28(38-24)17-29-32(41-26)33(31-27(40-29)9-3-4-15-36-31)37-19-20-11-12-21-6-1-2-7-22(21)16-20/h1-8,11-14,16,23-35H,9-10,15,17-19H2/b8-5-/t23-,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+/m0/s1
InChIKeyLFFHOHWKJUPKEC-RUXCXDPRSA-N
XLogP3.39
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol with MolForge

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Related Compounds

(1R,3S,4R,5R,11S,13R,15S,17R,21S,22R,24S)-22-(hydroxymethyl)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-triene-4,21-diol
CID 90992861
2-[(1R,3S,5R,9S,11S,13R,15S,17R,19Z,21S,22R,24S)-21-hydroxy-9-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-19,25-dien-22-yl]acetonitrile
CID 54590563
(1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-9,9,11,11-tetra(propan-2-yl)-2,8,10,12,15,20,24,30-octaoxa-9,11-disilahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene
CID 11354686
[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate
CID 11375731
[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol
CID 23249158
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 11422837
[(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-[(1R)-3-[[(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-[2-(1-ethoxyethoxy)ethyl]-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-yl]oxy]-1-(naphthalen-2-ylmethoxy)-3-phenylsulfanylpropyl]-6,7,12,17,21-pentamethyl-11-(naphthalen-2-ylmethoxy)spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane
CID 11457635
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 138598865
(3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol
CID 59612286
[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8S,8aR)-7,8-bis[(4-methoxyphenyl)methoxy]-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-3-(naphthalen-2-ylmethoxy)oxan-2-yl]methanol
CID 72696050
2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid
CID 90958326
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol
CID 11961727

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol?
The IUPAC name of (1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol (CID 11295976) is (1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol.
What is the SMILES notation for (1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol?
The canonical SMILES for (1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol is OC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](OCc5ccc6ccccc6c5)[C@H]5OCC=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C/C=C\[C@@H]1O.
What is the InChIKey of (1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol?
The InChIKey is LFFHOHWKJUPKEC-RUXCXDPRSA-N. The full InChI is InChI=1S/C33H38O8/c34-18-30-23(35)8-5-10-24-25(39-30)13-14-26-28(38-24)17-29-32(41-26)33(31-27(40-29)9-3-4-15-36-31)37-19-20-11-12-21-6-1-2-7-22(21)16-20/h1-8,11-14,16,23-35H,9-10,15,17-19H2/b8-5-/t23-,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+/m0/s1.
What are the key properties of (1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol?
(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol has a molecular weight of 562.66 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol is sourced from PubChem (CID 11295976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).