(5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione

C25H37ClN2O6S — CID 21456343

IUPAC(5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
SMILESC/C(=C\c1csc(C)n1)[C@H]1CC2OC2(Cl)COC[C@@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
InChIInChI=1S/C25H37ClN2O6S/c1-13(7-17-11-35-16(4)27-17)18-8-20-25(26,34-20)12-33-10-14(2)22(31)15(3)23(32)24(5,6)19(29)9-21(30)28-18/h7,11,14-15,18-20,22,29,31H,8-10,12H2,1-6H3,(H,28,30)/b13-7+/t14-,15-,18-,19+,20?,22-,25?/m1/s1
InChIKeyONJYVKJBPJDKSF-DNBADNGVSA-N
MW529.10 g/mol
LogP3.07
Rot. Bonds2

About (5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione

(5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione (PubChem CID 21456343) has the molecular formula C25H37ClN2O6S and a molecular weight of 529.10 g/mol. Its IUPAC name is (5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione.

Molecular Properties

Compound Name(5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
PubChem CID21456343
Molecular FormulaC25H37ClN2O6S
Molecular Weight529.10 g/mol
Exact Mass528.21
IUPAC Name(5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
SMILESC/C(=C\c1csc(C)n1)[C@H]1CC2OC2(Cl)COC[C@@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
InChIInChI=1S/C25H37ClN2O6S/c1-13(7-17-11-35-16(4)27-17)18-8-20-25(26,34-20)12-33-10-14(2)22(31)15(3)23(32)24(5,6)19(29)9-21(30)28-18/h7,11,14-15,18-20,22,29,31H,8-10,12H2,1-6H3,(H,28,30)/b13-7+/t14-,15-,18-,19+,20?,22-,25?/m1/s1
InChIKeyONJYVKJBPJDKSF-DNBADNGVSA-N
XLogP3.07
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.10
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione with MolForge

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Related Compounds

(5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
CID 21456293
(5R,6R,7R,10S,14R)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,12-dioxo-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-1-carbonitrile
CID 21456342
(1S,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione
CID 91166844
(1S,7S,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 59922080
(1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 91359441
(1S,3S,7S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 87555727
(1S,3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 87381209
(1S,3S,7S,10R,11S,16R)-17,17-dichloro-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 59066051
(4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-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 66837244
(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
(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-11-propan-2-yloxy-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 140928289
(4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-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 163423996

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione?
The IUPAC name of (5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione (CID 21456343) is (5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione.
What is the SMILES notation for (5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione?
The canonical SMILES for (5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione is C/C(=C\c1csc(C)n1)[C@H]1CC2OC2(Cl)COC[C@@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1.
What is the InChIKey of (5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione?
The InChIKey is ONJYVKJBPJDKSF-DNBADNGVSA-N. The full InChI is InChI=1S/C25H37ClN2O6S/c1-13(7-17-11-35-16(4)27-17)18-8-20-25(26,34-20)12-33-10-14(2)22(31)15(3)23(32)24(5,6)19(29)9-21(30)28-18/h7,11,14-15,18-20,22,29,31H,8-10,12H2,1-6H3,(H,28,30)/b13-7+/t14-,15-,18-,19+,20?,22-,25?/m1/s1.
What are the key properties of (5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione?
(5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione has a molecular weight of 529.10 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R,10S,14R)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione is sourced from PubChem (CID 21456343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).