8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;(13Z)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(phosphanyloxy)-1-oxacyclohexadec-13-ene-2,6-dione

C109H175N5O21P8S4 — CID 159430299

About 8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;(13Z)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(phosphanyloxy)-1-oxacyclohexadec-13-ene-2,6-dione

8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;(13Z)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(phosphanyloxy)-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 159430299) has the molecular formula C109H175N5O21P8S4 and a molecular weight of 2267.67 g/mol. Its IUPAC name is 8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;(13Z)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(phosphanyloxy)-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: 8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;(13Z)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(phosphanyloxy)-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 159430299
• Molecular Formula: C109H175N5O21P8S4
• Molecular Weight: 2267.67 g/mol
• Exact Mass: 2265.96
• IUPAC Name: 8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;(13Z)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(phosphanyloxy)-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: C/C(=C\c1csc(C)n1)C1CC2CC2(C)CCCC(C)C(OP)C(C)C(=O)C(C)(C)C(OP)CC(=O)O1.C/C(=C\c1csc(C)n1)C1CC2NC2(C)CCCC(C)C(OP)C(C)C(=O)C(C)(C)C(OP)CC(=O)O1.C/C(=C\c1csc(C)n1)C1CC2OC2(C)CCCC(C)C(OP)C(C)C(=O)C(C)(C)C(OP)CC(=O)O1.C/C1=C/CC(/C(C)=C/c2csc(C)n2)OC(=O)CC(OP)C(C)(C)C(=O)C(C)C(OP)C(C)CCC1
• InChI: InChI=1S/C28H45NO5P2S.C27H44N2O5P2S.C27H43NO6P2S.C27H43NO5P2S/c1-16-9-8-10-28(7)14-20(28)12-22(17(2)11-21-15-37-19(4)29-21)32-24(30)13-23(33-35)27(5,6)26(31)18(3)25(16)34-36;1-15-9-8-10-27(7)21(29-27)12-20(16(2)11-19-14-37-18(4)28-19)32-23(30)13-22(33-35)26(5,6)25(31)17(3)24(15)34-36;1-15-9-8-10-27(7)22(32-27)12-20(16(2)11-19-14-37-18(4)28-19)31-23(29)13-21(33-35)26(5,6)25(30)17(3)24(15)34-36;1-16-9-8-10-17(2)25(33-35)19(4)26(30)27(6,7)23(32-34)14-24(29)31-22(12-11-16)18(3)13-21-15-36-20(5)28-21/h11,15-16,18,20,22-23,25H,8-10,12-14,35-36H2,1-7H3;11,14-15,17,20-22,24,29H,8-10,12-13,35-36H2,1-7H3;11,14-15,17,20-22,24H,8-10,12-13,35-36H2,1-7H3;11,13,15,17,19,22-23,25H,8-10,12,14,34-35H2,1-7H3/b17-11+;2*16-11+;16-11-,18-13+
• InChIKey: LQWZTHXAILOPSD-HMUHRLHJSA-N
• XLogP: 25.66
• TPSA: 333.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2267.67
LogP ≤ 5	25.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;(13Z)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(phosphanyloxy)-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of 8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;(13Z)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(phosphanyloxy)-1-oxacyclohexadec-13-ene-2,6-dione (CID 159430299) is 8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;(13Z)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(phosphanyloxy)-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for 8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;(13Z)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(phosphanyloxy)-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for 8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;(13Z)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(phosphanyloxy)-1-oxacyclohexadec-13-ene-2,6-dione is C/C(=C\c1csc(C)n1)C1CC2CC2(C)CCCC(C)C(OP)C(C)C(=O)C(C)(C)C(OP)CC(=O)O1.C/C(=C\c1csc(C)n1)C1CC2NC2(C)CCCC(C)C(OP)C(C)C(=O)C(C)(C)C(OP)CC(=O)O1.C/C(=C\c1csc(C)n1)C1CC2OC2(C)CCCC(C)C(OP)C(C)C(=O)C(C)(C)C(OP)CC(=O)O1.C/C1=C/CC(/C(C)=C/c2csc(C)n2)OC(=O)CC(OP)C(C)(C)C(=O)C(C)C(OP)C(C)CCC1.

What is the InChIKey of 8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;(13Z)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(phosphanyloxy)-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is LQWZTHXAILOPSD-HMUHRLHJSA-N. The full InChI is InChI=1S/C28H45NO5P2S.C27H44N2O5P2S.C27H43NO6P2S.C27H43NO5P2S/c1-16-9-8-10-28(7)14-20(28)12-22(17(2)11-21-15-37-19(4)29-21)32-24(30)13-23(33-35)27(5,6)26(31)18(3)25(16)34-36;1-15-9-8-10-27(7)21(29-27)12-20(16(2)11-19-14-37-18(4)28-19)32-23(30)13-22(33-35)26(5,6)25(31)17(3)24(15)34-36;1-15-9-8-10-27(7)22(32-27)12-20(16(2)11-19-14-37-18(4)28-19)31-23(29)13-21(33-35)26(5,6)25(30)17(3)24(15)34-36;1-16-9-8-10-17(2)25(33-35)19(4)26(30)27(6,7)23(32-34)14-24(29)31-22(12-11-16)18(3)13-21-15-36-20(5)28-21/h11,15-16,18,20,22-23,25H,8-10,12-14,35-36H2,1-7H3;11,14-15,17,20-22,24,29H,8-10,12-13,35-36H2,1-7H3;11,14-15,17,20-22,24H,8-10,12-13,35-36H2,1-7H3;11,13,15,17,19,22-23,25H,8-10,12,14,34-35H2,1-7H3/b17-11+;2*16-11+;16-11-,18-13+.

What are the key properties of 8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;(13Z)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(phosphanyloxy)-1-oxacyclohexadec-13-ene-2,6-dione?

8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;(13Z)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(phosphanyloxy)-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 2267.67 g/mol, XLogP of 25.66, 16 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione;8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(phosphanyloxy)-4-oxabicyclo[14.1.0]heptadecane-5,9-dione;(13Z)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(phosphanyloxy)-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 159430299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).