(1R,5R,6R,7E,9E,12R,19E,22S,23S)-19-[(5-amino-1,3,4-thiadiazol-2-yl)methoxyimino]-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione

C45H73N5O14S — CID 25005355

About (1R,5R,6R,7E,9E,12R,19E,22S,23S)-19-[(5-amino-1,3,4-thiadiazol-2-yl)methoxyimino]-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione

(1R,5R,6R,7E,9E,12R,19E,22S,23S)-19-[(5-amino-1,3,4-thiadiazol-2-yl)methoxyimino]-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione (PubChem CID 25005355) has the molecular formula C45H73N5O14S and a molecular weight of 940.17 g/mol. Its IUPAC name is (1R,5R,6R,7E,9E,12R,19E,22S,23S)-19-[(5-amino-1,3,4-thiadiazol-2-yl)methoxyimino]-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione.

Molecular Properties

• Compound Name: (1R,5R,6R,7E,9E,12R,19E,22S,23S)-19-[(5-amino-1,3,4-thiadiazol-2-yl)methoxyimino]-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione
• PubChem CID: 25005355
• Molecular Formula: C45H73N5O14S
• Molecular Weight: 940.17 g/mol
• Exact Mass: 939.49
• IUPAC Name: (1R,5R,6R,7E,9E,12R,19E,22S,23S)-19-[(5-amino-1,3,4-thiadiazol-2-yl)methoxyimino]-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione
• SMILES: CC[C@H]1OC(=O)C[C@H]2OC/C(=N/OCc3nnc(N)s3)COCCC(C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1CC[C@@H](O)[C@@H](OC)[C@H]1OC)[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)[C@H]2C
• InChI: InChI=1S/C45H73N5O14S/c1-10-33-29(20-59-34-14-13-32(52)42(56-8)43(34)57-9)17-24(2)11-12-31(51)25(3)18-28-15-16-58-21-30(49-61-23-36-47-48-45(46)65-36)22-60-35(19-37(53)63-33)26(4)41(28)64-44-40(55)38(50(6)7)39(54)27(5)62-44/h11-12,17,25-29,32-35,38-44,52,54-55H,10,13-16,18-23H2,1-9H3,(H2,46,48)/b12-11+,24-17+,49-30+/t25-,26+,27-,28?,29-,32-,33-,34-,35-,38+,39-,40-,41-,42-,43+,44+/m1/s1
• InChIKey: YZAXYJYUZDPNTR-RFGRYRLUSA-N
• XLogP: 2.84
• TPSA: 245.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.17
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7E,9E,12R,19E,22S,23S)-19-[(5-amino-1,3,4-thiadiazol-2-yl)methoxyimino]-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?

The IUPAC name of (1R,5R,6R,7E,9E,12R,19E,22S,23S)-19-[(5-amino-1,3,4-thiadiazol-2-yl)methoxyimino]-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione (CID 25005355) is (1R,5R,6R,7E,9E,12R,19E,22S,23S)-19-[(5-amino-1,3,4-thiadiazol-2-yl)methoxyimino]-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione.

What is the SMILES notation for (1R,5R,6R,7E,9E,12R,19E,22S,23S)-19-[(5-amino-1,3,4-thiadiazol-2-yl)methoxyimino]-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?

The canonical SMILES for (1R,5R,6R,7E,9E,12R,19E,22S,23S)-19-[(5-amino-1,3,4-thiadiazol-2-yl)methoxyimino]-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione is CC[C@H]1OC(=O)C[C@H]2OC/C(=N/OCc3nnc(N)s3)COCCC(C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1CC[C@@H](O)[C@@H](OC)[C@H]1OC)[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)[C@H]2C.

What is the InChIKey of (1R,5R,6R,7E,9E,12R,19E,22S,23S)-19-[(5-amino-1,3,4-thiadiazol-2-yl)methoxyimino]-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?

The InChIKey is YZAXYJYUZDPNTR-RFGRYRLUSA-N. The full InChI is InChI=1S/C45H73N5O14S/c1-10-33-29(20-59-34-14-13-32(52)42(56-8)43(34)57-9)17-24(2)11-12-31(51)25(3)18-28-15-16-58-21-30(49-61-23-36-47-48-45(46)65-36)22-60-35(19-37(53)63-33)26(4)41(28)64-44-40(55)38(50(6)7)39(54)27(5)62-44/h11-12,17,25-29,32-35,38-44,52,54-55H,10,13-16,18-23H2,1-9H3,(H2,46,48)/b12-11+,24-17+,49-30+/t25-,26+,27-,28?,29-,32-,33-,34-,35-,38+,39-,40-,41-,42-,43+,44+/m1/s1.

What are the key properties of (1R,5R,6R,7E,9E,12R,19E,22S,23S)-19-[(5-amino-1,3,4-thiadiazol-2-yl)methoxyimino]-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?

(1R,5R,6R,7E,9E,12R,19E,22S,23S)-19-[(5-amino-1,3,4-thiadiazol-2-yl)methoxyimino]-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione has a molecular weight of 940.17 g/mol, XLogP of 2.84, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6R,7E,9E,12R,19E,22S,23S)-19-[(5-amino-1,3,4-thiadiazol-2-yl)methoxyimino]-23-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-6-[[(1R,2S,3R,4R)-4-hydroxy-2,3-dimethoxycyclohexyl]oxymethyl]-8,12,22-trimethyl-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione is sourced from PubChem (CID 25005355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).