(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

C26H49NO6 — CID 58756475

IUPAC(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
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C(C)(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C26H49NO6/c1-12-19-26(10,32)22(29)18(5)27(11)14-15(2)13-25(9,31)21(24(6,7)8)16(3)20(28)17(4)23(30)33-19/h15-19,21-22,29,31-32H,12-14H2,1-11H3/t15-,16+,17-,18-,19-,21+,22-,25-,26-/m1/s1
InChIKeyTUUYZLANRRXMLN-LJNRZXJOSA-N
MW471.68 g/mol
LogP3.03
Rot. Bonds1

About (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

(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 (PubChem CID 58756475) has the molecular formula C26H49NO6 and a molecular weight of 471.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58756475
Molecular FormulaC26H49NO6
Molecular Weight471.68 g/mol
Exact Mass471.36
IUPAC Name(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
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C(C)(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C26H49NO6/c1-12-19-26(10,32)22(29)18(5)27(11)14-15(2)13-25(9,31)21(24(6,7)8)16(3)20(28)17(4)23(30)33-19/h15-19,21-22,29,31-32H,12-14H2,1-11H3/t15-,16+,17-,18-,19-,21+,22-,25-,26-/m1/s1
InChIKeyTUUYZLANRRXMLN-LJNRZXJOSA-N
XLogP3.03
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.68
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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CID 142879167
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
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
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
(3S,4S,5S,8R,10S,11R,13S)-11-[(3R)-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 117065597
(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,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
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[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] acetate
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CID 154606147
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(1R,4R,5R,6S,7R,10R,12R,13R,14R)-16-[(3-aminopropylamino)methyl]-7,13-diethyl-5,6-dihydroxy-3,4,6,10,12,14-hexamethyl-8,15-dioxa-3-azabicyclo[12.2.1]heptadecane-9,11-dione
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C(C)(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (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?
The InChIKey is TUUYZLANRRXMLN-LJNRZXJOSA-N. The full InChI is InChI=1S/C26H49NO6/c1-12-19-26(10,32)22(29)18(5)27(11)14-15(2)13-25(9,31)21(24(6,7)8)16(3)20(28)17(4)23(30)33-19/h15-19,21-22,29,31-32H,12-14H2,1-11H3/t15-,16+,17-,18-,19-,21+,22-,25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.68 g/mol, XLogP of 3.03, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58756475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).