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

C34H39NO7 — CID 54590563

IUPAC2-[(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
SMILESN#CC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4C[C@H]5OCC[C@H](OCc6ccc7ccccc7c6)C[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C/C=C\[C@@H]1O
InChIInChI=1S/C34H39NO7/c35-14-12-26-25(36)6-3-7-27-28(39-26)10-11-29-32(40-27)19-34-33(41-29)18-30-31(42-34)17-24(13-15-37-30)38-20-21-8-9-22-4-1-2-5-23(22)16-21/h1-6,8-11,16,24-34,36H,7,12-13,15,17-20H2/b6-3-/t24-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+/m0/s1
InChIKeySTDPJELVFKBCIH-MKDWZXNWSA-N
MW573.69 g/mol
LogP4.53
Rot. Bonds4

About 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

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 (PubChem CID 54590563) has the molecular formula C34H39NO7 and a molecular weight of 573.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID54590563
Molecular FormulaC34H39NO7
Molecular Weight573.69 g/mol
Exact Mass573.27
IUPAC Name2-[(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
SMILESN#CC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4C[C@H]5OCC[C@H](OCc6ccc7ccccc7c6)C[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C/C=C\[C@@H]1O
InChIInChI=1S/C34H39NO7/c35-14-12-26-25(36)6-3-7-27-28(39-26)10-11-29-32(40-27)19-34-33(41-29)18-30-31(42-34)17-24(13-15-37-30)38-20-21-8-9-22-4-1-2-5-23(22)16-21/h1-6,8-11,16,24-34,36H,7,12-13,15,17-20H2/b6-3-/t24-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+/m0/s1
InChIKeySTDPJELVFKBCIH-MKDWZXNWSA-N
XLogP4.53
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 11295976
2-(cyclohexyloxymethyl)naphthalene
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[(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
(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride
CID 44626702
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
(2S,3S)-2-(naphthalen-2-ylmethoxy)-3-phenylmethoxyoxirane
CID 100966830
(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
(1S,3R,5Z,7S,14R,16S,19R,21R,22R,23S,29S,31R)-22-phenylmethoxy-2,8,10,12,15,20,24,30-octaoxahexacyclo[17.13.0.03,16.07,14.021,31.023,29]dotriaconta-5,17,26-triene
CID 59749829
(4S)-4-(naphthalen-2-ylmethoxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 71170081
(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
2,4-bis(phenylmethoxy)oxane
CID 123735835

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4C[C@H]5OCC[C@H](OCc6ccc7ccccc7c6)C[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C/C=C\[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is STDPJELVFKBCIH-MKDWZXNWSA-N. The full InChI is InChI=1S/C34H39NO7/c35-14-12-26-25(36)6-3-7-27-28(39-26)10-11-29-32(40-27)19-34-33(41-29)18-30-31(42-34)17-24(13-15-37-30)38-20-21-8-9-22-4-1-2-5-23(22)16-21/h1-6,8-11,16,24-34,36H,7,12-13,15,17-20H2/b6-3-/t24-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 573.69 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54590563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).