(3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid

C27H42N2O7S — CID 90885819

IUPAC(3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid
SMILESCC(=Cc1csc(C)n1)[C@@H](N)C[C@@H]1OC(C(=O)O)[C@@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)CC[C@H]1C
InChIInChI=1S/C27H42N2O7S/c1-13-8-9-20(30)15(3)22(31)16(4)24(32)27(6,7)25(33)23(26(34)35)36-21(13)11-19(28)14(2)10-18-12-37-17(5)29-18/h10,12-13,15-16,19,21-23,25,31,33H,8-9,11,28H2,1-7H3,(H,34,35)/t13-,15+,16-,19+,21+,22+,23?,25-/m1/s1
InChIKeyXPJRYCNMULXJKE-IALGSBMZSA-N
MW538.71 g/mol
LogP3.00
Rot. Bonds5

About (3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid

(3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid (PubChem CID 90885819) has the molecular formula C27H42N2O7S and a molecular weight of 538.71 g/mol. Its IUPAC name is (3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid
PubChem CID90885819
Molecular FormulaC27H42N2O7S
Molecular Weight538.71 g/mol
Exact Mass538.27
IUPAC Name(3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid
SMILESCC(=Cc1csc(C)n1)[C@@H](N)C[C@@H]1OC(C(=O)O)[C@@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)CC[C@H]1C
InChIInChI=1S/C27H42N2O7S/c1-13-8-9-20(30)15(3)22(31)16(4)24(32)27(6,7)25(33)23(26(34)35)36-21(13)11-19(28)14(2)10-18-12-37-17(5)29-18/h10,12-13,15-16,19,21-23,25,31,33H,8-9,11,28H2,1-7H3,(H,34,35)/t13-,15+,16-,19+,21+,22+,23?,25-/m1/s1
InChIKeyXPJRYCNMULXJKE-IALGSBMZSA-N
XLogP3.00
TPSA160.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid?
The IUPAC name of (3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid (CID 90885819) is (3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid.
What is the SMILES notation for (3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid?
The canonical SMILES for (3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid is CC(=Cc1csc(C)n1)[C@@H](N)C[C@@H]1OC(C(=O)O)[C@@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)CC[C@H]1C.
What is the InChIKey of (3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid?
The InChIKey is XPJRYCNMULXJKE-IALGSBMZSA-N. The full InChI is InChI=1S/C27H42N2O7S/c1-13-8-9-20(30)15(3)22(31)16(4)24(32)27(6,7)25(33)23(26(34)35)36-21(13)11-19(28)14(2)10-18-12-37-17(5)29-18/h10,12-13,15-16,19,21-23,25,31,33H,8-9,11,28H2,1-7H3,(H,34,35)/t13-,15+,16-,19+,21+,22+,23?,25-/m1/s1.
What are the key properties of (3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid?
(3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid has a molecular weight of 538.71 g/mol, XLogP of 3.00, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid is sourced from PubChem (CID 90885819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).