[(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-21-hydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate

C43H64O14 — CID 122397740

About [(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-21-hydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate

[(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-21-hydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate (PubChem CID 122397740) has the molecular formula C43H64O14 and a molecular weight of 804.97 g/mol. Its IUPAC name is [(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-21-hydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-21-hydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate
• PubChem CID: 122397740
• Molecular Formula: C43H64O14
• Molecular Weight: 804.97 g/mol
• Exact Mass: 804.43
• IUPAC Name: [(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-21-hydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate
• SMILES: COC(=O)/C=C1\C=C2O[C@@H](C1)C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]1C[C@H](OC(=O)C(C)(C)C)C(C)(C)[C@](OC)(C[C@@H]3C/C(=C/C(=O)OC)C[C@H](/C=C/C2(C)C)O3)O1
• InChI: InChI=1S/C43H64O14/c1-25(44)33-22-30-15-27(19-37(47)51-10)17-34(54-30)41(5,6)13-12-29-14-26(18-36(46)50-9)16-32(53-29)24-43(52-11)42(7,8)35(56-39(49)40(2,3)4)23-31(57-43)20-28(45)21-38(48)55-33/h12-13,17-19,25,28-33,35,44-45H,14-16,20-24H2,1-11H3/b13-12+,26-18+,27-19-/t25-,28-,29+,30+,31-,32+,33-,35+,43+/m1/s1
• InChIKey: ROMMLLGPFUICLK-CCCXZBRGSA-N
• XLogP: 5.33
• TPSA: 182.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.97
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-21-hydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-21-hydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate (CID 122397740) is [(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-21-hydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-21-hydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-21-hydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate is COC(=O)/C=C1\C=C2O[C@@H](C1)C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]1C[C@H](OC(=O)C(C)(C)C)C(C)(C)[C@](OC)(C[C@@H]3C/C(=C/C(=O)OC)C[C@H](/C=C/C2(C)C)O3)O1.

What is the InChIKey of [(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-21-hydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate?

The InChIKey is ROMMLLGPFUICLK-CCCXZBRGSA-N. The full InChI is InChI=1S/C43H64O14/c1-25(44)33-22-30-15-27(19-37(47)51-10)17-34(54-30)41(5,6)13-12-29-14-26(18-36(46)50-9)16-32(53-29)24-43(52-11)42(7,8)35(56-39(49)40(2,3)4)23-31(57-43)20-28(45)21-38(48)55-33/h12-13,17-19,25,28-33,35,44-45H,14-16,20-24H2,1-11H3/b13-12+,26-18+,27-19-/t25-,28-,29+,30+,31-,32+,33-,35+,43+/m1/s1.

What are the key properties of [(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-21-hydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate?

[(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-21-hydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate has a molecular weight of 804.97 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-21-hydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 122397740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).