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

C27H43NO4S — CID 163685523

IUPAC(10R,11S)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-[(2R)-2-methyl-2,3-dihydrothiophen-4-yl]prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\C1=CS[C@H](C)C1)C1CC2OC2CCCC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)N1
InChIInChI=1S/C27H43NO4S/c1-16-8-7-9-22-23(32-22)14-21(17(2)12-20-13-18(3)33-15-20)28-24(29)10-11-27(5,6)26(31)19(4)25(16)30/h12,15-16,18-19,21-23,25,30H,7-11,13-14H2,1-6H3,(H,28,29)/b17-12+/t16?,18-,19-,21?,22?,23?,25+/m1/s1
InChIKeyJONPEFQXNBWEHH-NRWAJCSQSA-N
MW477.71 g/mol
LogP5.18
Rot. Bonds2

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

(10R,11S)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-[(2R)-2-methyl-2,3-dihydrothiophen-4-yl]prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 163685523) has the molecular formula C27H43NO4S and a molecular weight of 477.71 g/mol. Its IUPAC name is (10R,11S)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-[(2R)-2-methyl-2,3-dihydrothiophen-4-yl]prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(10R,11S)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-[(2R)-2-methyl-2,3-dihydrothiophen-4-yl]prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID163685523
Molecular FormulaC27H43NO4S
Molecular Weight477.71 g/mol
Exact Mass477.29
IUPAC Name(10R,11S)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-[(2R)-2-methyl-2,3-dihydrothiophen-4-yl]prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\C1=CS[C@H](C)C1)C1CC2OC2CCCC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)N1
InChIInChI=1S/C27H43NO4S/c1-16-8-7-9-22-23(32-22)14-21(17(2)12-20-13-18(3)33-15-20)28-24(29)10-11-27(5,6)26(31)19(4)25(16)30/h12,15-16,18-19,21-23,25,30H,7-11,13-14H2,1-6H3,(H,28,29)/b17-12+/t16?,18-,19-,21?,22?,23?,25+/m1/s1
InChIKeyJONPEFQXNBWEHH-NRWAJCSQSA-N
XLogP5.18
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.71
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 18343642
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4E)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 59747326
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 91054717
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 91573893
(1S,3S,11S,16R)-11-hydroxy-8,8,16-trimethyl-10,12-dimethylidene-3-[(E)-1-(6-methylthiopyran-3-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,7,9-trione
CID 142157354
(10R)-11-hydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 142456575
(3S,7S,10R,11S,12S,16R,17S)-7,11,17-trihydroxy-8,8,10,12,16-pentamethyl-3-[(2E,4E)-4-methyl-5-prop-1-en-2-ylsulfanylpenta-2,4-dien-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 143304158
(7R,9S,13Z)-8-hydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione
CID 144485459
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 160664331

Frequently Asked Questions

What is the IUPAC name of (10R,11S)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-[(2R)-2-methyl-2,3-dihydrothiophen-4-yl]prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (10R,11S)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-[(2R)-2-methyl-2,3-dihydrothiophen-4-yl]prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 163685523) is (10R,11S)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-[(2R)-2-methyl-2,3-dihydrothiophen-4-yl]prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (10R,11S)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-[(2R)-2-methyl-2,3-dihydrothiophen-4-yl]prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (10R,11S)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-[(2R)-2-methyl-2,3-dihydrothiophen-4-yl]prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\C1=CS[C@H](C)C1)C1CC2OC2CCCC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)N1.
What is the InChIKey of (10R,11S)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-[(2R)-2-methyl-2,3-dihydrothiophen-4-yl]prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is JONPEFQXNBWEHH-NRWAJCSQSA-N. The full InChI is InChI=1S/C27H43NO4S/c1-16-8-7-9-22-23(32-22)14-21(17(2)12-20-13-18(3)33-15-20)28-24(29)10-11-27(5,6)26(31)19(4)25(16)30/h12,15-16,18-19,21-23,25,30H,7-11,13-14H2,1-6H3,(H,28,29)/b17-12+/t16?,18-,19-,21?,22?,23?,25+/m1/s1.
What are the key properties of (10R,11S)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-[(2R)-2-methyl-2,3-dihydrothiophen-4-yl]prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
(10R,11S)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-[(2R)-2-methyl-2,3-dihydrothiophen-4-yl]prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 477.71 g/mol, XLogP of 5.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-[(2R)-2-methyl-2,3-dihydrothiophen-4-yl]prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 163685523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).