(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

C23H40INO6 — CID 145467501

IUPAC(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
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C2(C)C[C@@]2(OC)C[C@@H](C)CN(I)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C23H40INO6/c1-9-17-22(7,29)19(27)16(5)25(24)11-13(2)10-23(30-8)12-21(23,6)15(4)18(26)14(3)20(28)31-17/h13-17,19,27,29H,9-12H2,1-8H3/t13-,14-,15+,16-,17-,19-,21?,22-,23+/m1/s1
InChIKeyZOLPILMMEISRPU-TXIOKBTISA-N
MW553.48 g/mol
LogP3.14
Rot. Bonds2

About (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

(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 (PubChem CID 145467501) has the molecular formula C23H40INO6 and a molecular weight of 553.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145467501
Molecular FormulaC23H40INO6
Molecular Weight553.48 g/mol
Exact Mass553.19
IUPAC Name(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
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C2(C)C[C@@]2(OC)C[C@@H](C)CN(I)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C23H40INO6/c1-9-17-22(7,29)19(27)16(5)25(24)11-13(2)10-23(30-8)12-21(23,6)15(4)18(26)14(3)20(28)31-17/h13-17,19,27,29H,9-12H2,1-8H3/t13-,14-,15+,16-,17-,19-,21?,22-,23+/m1/s1
InChIKeyZOLPILMMEISRPU-TXIOKBTISA-N
XLogP3.14
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
10-[2-[3-(dimethylamino)propylamino]ethoxy]-2-ethyl-3,4-dihydroxy-3,5,6,8,10,11,12,14-octamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
CID 23547777
(3R,5R,7R,9R,11S,13S,14R)-14-ethyl-12,13-dihydroxy-7-methoxy-10-(2-methoxyethylimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
CID 145467610
[12-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-triphenylphosphanium
CID 148783134
(2R,3S,4R,5R,8R,10R,12R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59741774
2-ethyl-3,4,10-trihydroxy-11-[3-hydroxy-6-methyl-4-[methyl(oxiran-2-ylmethyl)amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
CID 87206089
(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
(3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 177487892
(3R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-imino-7-methoxy-3,6,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione
CID 143101141

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C2(C)C[C@@]2(OC)C[C@@H](C)CN(I)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (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?
The InChIKey is ZOLPILMMEISRPU-TXIOKBTISA-N. The full InChI is InChI=1S/C23H40INO6/c1-9-17-22(7,29)19(27)16(5)25(24)11-13(2)10-23(30-8)12-21(23,6)15(4)18(26)14(3)20(28)31-17/h13-17,19,27,29H,9-12H2,1-8H3/t13-,14-,15+,16-,17-,19-,21?,22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 553.48 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145467501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).