(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C22H42INO5 — CID 145467930

IUPAC(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](C)[C@](C)(O)C[C@@H](C)CN(I)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C22H42INO5/c1-9-18-22(8,28)19(25)17(6)24(23)12-13(2)11-21(7,27)16(5)14(3)10-15(4)20(26)29-18/h13-19,25,27-28H,9-12H2,1-8H3/t13-,14+,15-,16-,17-,18-,19-,21-,22-/m1/s1
InChIKeyWMWWVSSMGMQGNH-JINUMBIHSA-N
MW527.48 g/mol
LogP3.55
Rot. Bonds1

About (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 145467930) has the molecular formula C22H42INO5 and a molecular weight of 527.48 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID145467930
Molecular FormulaC22H42INO5
Molecular Weight527.48 g/mol
Exact Mass527.21
IUPAC Name(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](C)[C@](C)(O)C[C@@H](C)CN(I)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C22H42INO5/c1-9-18-22(8,28)19(25)17(6)24(23)12-13(2)11-21(7,27)16(5)14(3)10-15(4)20(26)29-18/h13-19,25,27-28H,9-12H2,1-8H3/t13-,14+,15-,16-,17-,18-,19-,21-,22-/m1/s1
InChIKeyWMWWVSSMGMQGNH-JINUMBIHSA-N
XLogP3.55
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one with MolForge

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Related Compounds

(1S,3R,6R,7R,8S,9R,12R,14R)-9-ethyl-7,8-dihydroxy-5-iodo-1-methoxy-3,6,8,12,14,15-hexamethyl-10-oxa-5-azabicyclo[13.1.0]hexadecane-11,13-dione
CID 145467501
(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-3,5,6,8,10,10,11,12,13,14-decamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 142879167
(2R,3S,4R,5R,8R,10R,11S,12R,14R)-11-tert-butyl-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
CID 58756475
(2R,4R,8R,11R,12S)-2-ethyl-3,4,10,11-tetrahydroxy-6,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 143226711
(1S,2R,5R,6S,7R,8R,11R,13S,17R)-5-ethyl-6,7-dihydroxy-2,6,8,9,11,13,17,18,18-nonamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-piperidine]-3-one
CID 118135393
[8-[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-8-oxooctyl]-triphenylphosphanium
CID 174037359
(2R,3S,4R,8R,10R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71256786
(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-13-[(2S,5S)-4-(diethylamino)-5,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10,11-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 157445583
[(2R,3R,4R,5R,8R,10S,12S,14R)-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl] butanoate
CID 170255839
[12-[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-dimethyl-phenylphosphanium
CID 166710770
(2R,3S,4R,5R,8R,10R,11R,12R,13S,14R)-2-ethyl-13-[(2S,5S)-4-[ethyl(methyl)amino]-5,6-dimethyloxan-2-yl]oxy-3,4,10,11-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 159087979
11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 175690854

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 145467930) is (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](C)[C@](C)(O)C[C@@H](C)CN(I)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is WMWWVSSMGMQGNH-JINUMBIHSA-N. The full InChI is InChI=1S/C22H42INO5/c1-9-18-22(8,28)19(25)17(6)24(23)12-13(2)11-21(7,27)16(5)14(3)10-15(4)20(26)29-18/h13-19,25,27-28H,9-12H2,1-8H3/t13-,14+,15-,16-,17-,18-,19-,21-,22-/m1/s1.
What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 527.48 g/mol, XLogP of 3.55, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 145467930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).