(11S)-7,11-dihydroxy-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione

C28H44N2O6S — CID 59014873

IUPAC(11S)-7,11-dihydroxy-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\c1csc(C)n1)C1CC2C(CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1)N2CCO
InChIInChI=1S/C28H44N2O6S/c1-16-8-7-9-21-22(30(21)10-11-31)13-23(17(2)12-20-15-37-19(4)29-20)36-25(33)14-24(32)28(5,6)27(35)18(3)26(16)34/h12,15-16,18,21-24,26,31-32,34H,7-11,13-14H2,1-6H3/b17-12+/t16?,18?,21?,22?,23?,24?,26-,30?/m0/s1
InChIKeyNYZHXWITYIYXQL-IKAHPGDISA-N
MW536.74 g/mol
LogP3.37
Rot. Bonds4

About (11S)-7,11-dihydroxy-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione

(11S)-7,11-dihydroxy-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 59014873) has the molecular formula C28H44N2O6S and a molecular weight of 536.74 g/mol. Its IUPAC name is (11S)-7,11-dihydroxy-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(11S)-7,11-dihydroxy-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID59014873
Molecular FormulaC28H44N2O6S
Molecular Weight536.74 g/mol
Exact Mass536.29
IUPAC Name(11S)-7,11-dihydroxy-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\c1csc(C)n1)C1CC2C(CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1)N2CCO
InChIInChI=1S/C28H44N2O6S/c1-16-8-7-9-21-22(30(21)10-11-31)13-23(17(2)12-20-15-37-19(4)29-20)36-25(33)14-24(32)28(5,6)27(35)18(3)26(16)34/h12,15-16,18,21-24,26,31-32,34H,7-11,13-14H2,1-6H3/b17-12+/t16?,18?,21?,22?,23?,24?,26-,30?/m0/s1
InChIKeyNYZHXWITYIYXQL-IKAHPGDISA-N
XLogP3.37
TPSA119.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.74
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (11S)-7,11-dihydroxy-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-7,11-dihydroxy-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (11S)-7,11-dihydroxy-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 59014873) is (11S)-7,11-dihydroxy-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (11S)-7,11-dihydroxy-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (11S)-7,11-dihydroxy-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\c1csc(C)n1)C1CC2C(CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1)N2CCO.
What is the InChIKey of (11S)-7,11-dihydroxy-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is NYZHXWITYIYXQL-IKAHPGDISA-N. The full InChI is InChI=1S/C28H44N2O6S/c1-16-8-7-9-21-22(30(21)10-11-31)13-23(17(2)12-20-15-37-19(4)29-20)36-25(33)14-24(32)28(5,6)27(35)18(3)26(16)34/h12,15-16,18,21-24,26,31-32,34H,7-11,13-14H2,1-6H3/b17-12+/t16?,18?,21?,22?,23?,24?,26-,30?/m0/s1.
What are the key properties of (11S)-7,11-dihydroxy-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?
(11S)-7,11-dihydroxy-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 536.74 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-7,11-dihydroxy-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 59014873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).