(1S,3S,7S,10R,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]-17-(thiophene-2-carbonyl)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione

C31H42N2O6S2 — CID 177410815

About (1S,3S,7S,10R,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]-17-(thiophene-2-carbonyl)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,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]-17-(thiophene-2-carbonyl)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 177410815) has the molecular formula C31H42N2O6S2 and a molecular weight of 602.82 g/mol. Its IUPAC name is (1S,3S,7S,10R,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]-17-(thiophene-2-carbonyl)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,3S,7S,10R,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]-17-(thiophene-2-carbonyl)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 177410815
• Molecular Formula: C31H42N2O6S2
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.25
• IUPAC Name: (1S,3S,7S,10R,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]-17-(thiophene-2-carbonyl)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2[C@@H](CCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)N2C(=O)c1cccs1
• InChI: InChI=1S/C31H42N2O6S2/c1-17-9-7-10-22-23(33(22)30(38)25-11-8-12-40-25)14-24(18(2)13-21-16-41-20(4)32-21)39-27(35)15-26(34)31(5,6)29(37)19(3)28(17)36/h8,11-13,16-17,19,22-24,26,28,34,36H,7,9-10,14-15H2,1-6H3/b18-13+/t17-,19+,22+,23-,24-,26-,28?,33?/m0/s1
• InChIKey: SVSJWEICNCPUFB-OSHPEJJUSA-N
• XLogP: 5.27
• TPSA: 116.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,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]-17-(thiophene-2-carbonyl)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (1S,3S,7S,10R,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]-17-(thiophene-2-carbonyl)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 177410815) is (1S,3S,7S,10R,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]-17-(thiophene-2-carbonyl)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (1S,3S,7S,10R,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]-17-(thiophene-2-carbonyl)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (1S,3S,7S,10R,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]-17-(thiophene-2-carbonyl)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2[C@@H](CCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)N2C(=O)c1cccs1.

What is the InChIKey of (1S,3S,7S,10R,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]-17-(thiophene-2-carbonyl)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is SVSJWEICNCPUFB-OSHPEJJUSA-N. The full InChI is InChI=1S/C31H42N2O6S2/c1-17-9-7-10-22-23(33(22)30(38)25-11-8-12-40-25)14-24(18(2)13-21-16-41-20(4)32-21)39-27(35)15-26(34)31(5,6)29(37)19(3)28(17)36/h8,11-13,16-17,19,22-24,26,28,34,36H,7,9-10,14-15H2,1-6H3/b18-13+/t17-,19+,22+,23-,24-,26-,28?,33?/m0/s1.

What are the key properties of (1S,3S,7S,10R,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]-17-(thiophene-2-carbonyl)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?

(1S,3S,7S,10R,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]-17-(thiophene-2-carbonyl)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 602.82 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,7S,10R,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]-17-(thiophene-2-carbonyl)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 177410815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).