(1S,2R,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-2,8,8,10,12-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

C27H42N2O7 — CID 24886710

IUPAC(1S,2R,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-2,8,8,10,12-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\c1coc(CO)n1)[C@H]1NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]2O[C@H]2[C@@H]1C
InChIInChI=1S/C27H42N2O7/c1-14-8-7-9-19-25(36-19)16(3)23(15(2)10-18-13-35-22(12-30)28-18)29-21(32)11-20(31)27(5,6)26(34)17(4)24(14)33/h10,13-14,16-17,19-20,23-25,30-31,33H,7-9,11-12H2,1-6H3,(H,29,32)/b15-10+/t14-,16+,17+,19+,20-,23+,24-,25-/m0/s1
InChIKeyROMHYEZBGWWFIK-RPHFBQHTSA-N
MW506.64 g/mol
LogP2.62
Rot. Bonds3

About (1S,2R,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-2,8,8,10,12-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

(1S,2R,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-2,8,8,10,12-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 24886710) has the molecular formula C27H42N2O7 and a molecular weight of 506.64 g/mol. Its IUPAC name is (1S,2R,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-2,8,8,10,12-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,2R,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-2,8,8,10,12-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID24886710
Molecular FormulaC27H42N2O7
Molecular Weight506.64 g/mol
Exact Mass506.30
IUPAC Name(1S,2R,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-2,8,8,10,12-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\c1coc(CO)n1)[C@H]1NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]2O[C@H]2[C@@H]1C
InChIInChI=1S/C27H42N2O7/c1-14-8-7-9-19-25(36-19)16(3)23(15(2)10-18-13-35-22(12-30)28-18)29-21(32)11-20(31)27(5,6)26(34)17(4)24(14)33/h10,13-14,16-17,19-20,23-25,30-31,33H,7-9,11-12H2,1-6H3,(H,29,32)/b15-10+/t14-,16+,17+,19+,20-,23+,24-,25-/m0/s1
InChIKeyROMHYEZBGWWFIK-RPHFBQHTSA-N
XLogP2.62
TPSA145.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-2,8,8,10,12-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Related Compounds

(2R,6S,9R,10S,11S,15R)-15-amino-6,10-dihydroxy-7,7,9,11-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-16-oxa-3-azabicyclo[13.1.1]heptadecane-4,8-dione
CID 146222069
(4S,7R,8S,9S,16S)-16-[1-chloro-2-[2-(hydroxymethyl)-1,3-oxazol-4-yl]ethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 90732215
(1S,3S,7S,10S,11R,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10719407
(4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 90901154
(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 11191382
(4S,7R,8S,9S,13Z)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 58906213
(3S,7S,10R,11S,12S)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
CID 91081026
(13Z)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
CID 20817559
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione
CID 118141707
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-diazabicyclo[14.1.0]heptadecane-5,9-dione
CID 10300143
(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10813882
(3Z,6R,10S,13R,14S,15S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-3,11,11,13,15-pentamethyl-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione
CID 11511727

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-2,8,8,10,12-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,2R,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-2,8,8,10,12-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 24886710) is (1S,2R,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-2,8,8,10,12-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,2R,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-2,8,8,10,12-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,2R,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-2,8,8,10,12-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\c1coc(CO)n1)[C@H]1NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]2O[C@H]2[C@@H]1C.
What is the InChIKey of (1S,2R,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-2,8,8,10,12-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is ROMHYEZBGWWFIK-RPHFBQHTSA-N. The full InChI is InChI=1S/C27H42N2O7/c1-14-8-7-9-19-25(36-19)16(3)23(15(2)10-18-13-35-22(12-30)28-18)29-21(32)11-20(31)27(5,6)26(34)17(4)24(14)33/h10,13-14,16-17,19-20,23-25,30-31,33H,7-9,11-12H2,1-6H3,(H,29,32)/b15-10+/t14-,16+,17+,19+,20-,23+,24-,25-/m0/s1.
What are the key properties of (1S,2R,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-2,8,8,10,12-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,2R,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-2,8,8,10,12-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 506.64 g/mol, XLogP of 2.62, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-2,8,8,10,12-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 24886710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).