(1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one

C27H42N2O5S — CID 59070255

IUPAC(1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one
SMILESC/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2OC(=N1)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]2(C)O
InChIInChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7,33)22-12-20(16(2)11-19-14-35-18(4)28-19)29-23(34-22)13-21(30)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,30-31,33H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22+,24-,27+/m0/s1
InChIKeyFPCDGGUJVYBNLK-RNERNZGZSA-N
MW506.71 g/mol
LogP4.33
Rot. Bonds2

About (1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one

(1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one (PubChem CID 59070255) has the molecular formula C27H42N2O5S and a molecular weight of 506.71 g/mol. Its IUPAC name is (1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one.

Molecular Properties

Compound Name(1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one
PubChem CID59070255
Molecular FormulaC27H42N2O5S
Molecular Weight506.71 g/mol
Exact Mass506.28
IUPAC Name(1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one
SMILESC/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2OC(=N1)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]2(C)O
InChIInChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7,33)22-12-20(16(2)11-19-14-35-18(4)28-19)29-23(34-22)13-21(30)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,30-31,33H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22+,24-,27+/m0/s1
InChIKeyFPCDGGUJVYBNLK-RNERNZGZSA-N
XLogP4.33
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.71
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one?
The IUPAC name of (1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one (CID 59070255) is (1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one.
What is the SMILES notation for (1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one?
The canonical SMILES for (1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one is C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2OC(=N1)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]2(C)O.
What is the InChIKey of (1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one?
The InChIKey is FPCDGGUJVYBNLK-RNERNZGZSA-N. The full InChI is InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7,33)22-12-20(16(2)11-19-14-35-18(4)28-19)29-23(34-22)13-21(30)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,30-31,33H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22+,24-,27+/m0/s1.
What are the key properties of (1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one?
(1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one has a molecular weight of 506.71 g/mol, XLogP of 4.33, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one is sourced from PubChem (CID 59070255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).