(1R,3S,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.3.0]nonadecane-5,9,18-trione

C28H42N2O6S — CID 59161913

About (1R,3S,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.3.0]nonadecane-5,9,18-trione

(1R,3S,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.3.0]nonadecane-5,9,18-trione (PubChem CID 59161913) has the molecular formula C28H42N2O6S and a molecular weight of 534.72 g/mol. Its IUPAC name is (1R,3S,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.3.0]nonadecane-5,9,18-trione.

Molecular Properties

• Compound Name: (1R,3S,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.3.0]nonadecane-5,9,18-trione
• PubChem CID: 59161913
• Molecular Formula: C28H42N2O6S
• Molecular Weight: 534.72 g/mol
• Exact Mass: 534.28
• IUPAC Name: (1R,3S,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.3.0]nonadecane-5,9,18-trione
• SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2CC(=O)NC2CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
• InChI: InChI=1S/C28H42N2O6S/c1-15-8-7-9-21-19(12-24(32)30-21)11-22(16(2)10-20-14-37-18(4)29-20)36-25(33)13-23(31)28(5,6)27(35)17(3)26(15)34/h10,14-15,17,19,21-23,26,31,34H,7-9,11-13H2,1-6H3,(H,30,32)/b16-10+/t15?,17?,19-,21?,22+,23?,26+/m1/s1
• InChIKey: JFVWBVMYGRAMBS-KTWNNFDXSA-N
• XLogP: 3.82
• TPSA: 125.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,3S,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.3.0]nonadecane-5,9,18-trione?

The IUPAC name of (1R,3S,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.3.0]nonadecane-5,9,18-trione (CID 59161913) is (1R,3S,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.3.0]nonadecane-5,9,18-trione.

What is the SMILES notation for (1R,3S,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.3.0]nonadecane-5,9,18-trione?

The canonical SMILES for (1R,3S,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.3.0]nonadecane-5,9,18-trione is C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2CC(=O)NC2CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1.

What is the InChIKey of (1R,3S,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.3.0]nonadecane-5,9,18-trione?

The InChIKey is JFVWBVMYGRAMBS-KTWNNFDXSA-N. The full InChI is InChI=1S/C28H42N2O6S/c1-15-8-7-9-21-19(12-24(32)30-21)11-22(16(2)10-20-14-37-18(4)29-20)36-25(33)13-23(31)28(5,6)27(35)17(3)26(15)34/h10,14-15,17,19,21-23,26,31,34H,7-9,11-13H2,1-6H3,(H,30,32)/b16-10+/t15?,17?,19-,21?,22+,23?,26+/m1/s1.

What are the key properties of (1R,3S,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.3.0]nonadecane-5,9,18-trione?

(1R,3S,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.3.0]nonadecane-5,9,18-trione has a molecular weight of 534.72 g/mol, XLogP of 3.82, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,11S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.3.0]nonadecane-5,9,18-trione is sourced from PubChem (CID 59161913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).