(1R,5R,6R,7E,9E,12R,14R,22S,23S)-23-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,22-trimethyl-19-methylidene-6-[[(3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethyl]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione

C44H73NO14 — CID 59661888

About (1R,5R,6R,7E,9E,12R,14R,22S,23S)-23-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,22-trimethyl-19-methylidene-6-[[(3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethyl]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione

(1R,5R,6R,7E,9E,12R,14R,22S,23S)-23-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,22-trimethyl-19-methylidene-6-[[(3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethyl]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione (PubChem CID 59661888) has the molecular formula C44H73NO14 and a molecular weight of 840.06 g/mol. Its IUPAC name is (1R,5R,6R,7E,9E,12R,14R,22S,23S)-23-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,22-trimethyl-19-methylidene-6-[[(3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethyl]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione.

Molecular Properties

• Compound Name: (1R,5R,6R,7E,9E,12R,14R,22S,23S)-23-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,22-trimethyl-19-methylidene-6-[[(3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethyl]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione
• PubChem CID: 59661888
• Molecular Formula: C44H73NO14
• Molecular Weight: 840.06 g/mol
• Exact Mass: 839.50
• IUPAC Name: (1R,5R,6R,7E,9E,12R,14R,22S,23S)-23-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,22-trimethyl-19-methylidene-6-[[(3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethyl]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione
• SMILES: C=C1COCC[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](COC3O[C@H](C)[C@@H](OC)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](OC1)[C@H](C)[C@H]2OC1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C44H73NO14/c1-13-33-31(23-55-44-42(52-12)41(51-11)40(50-10)29(7)57-44)18-24(2)14-15-32(46)26(4)19-30-16-17-53-21-25(3)22-54-34(20-35(47)58-33)27(5)39(30)59-43-38(49)36(45(8)9)37(48)28(6)56-43/h14-15,18,26-31,33-34,36-44,48-49H,3,13,16-17,19-23H2,1-2,4-12H3/b15-14+,24-18+/t26-,27+,28-,29-,30+,31-,33-,34-,36+,37-,38-,39-,40-,41-,42-,43?,44?/m1/s1
• InChIKey: PGCAYZOPHPKTPG-RLPXGHGUSA-N
• XLogP: 3.63
• TPSA: 170.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.06
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7E,9E,12R,14R,22S,23S)-23-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,22-trimethyl-19-methylidene-6-[[(3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethyl]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?

The IUPAC name of (1R,5R,6R,7E,9E,12R,14R,22S,23S)-23-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,22-trimethyl-19-methylidene-6-[[(3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethyl]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione (CID 59661888) is (1R,5R,6R,7E,9E,12R,14R,22S,23S)-23-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,22-trimethyl-19-methylidene-6-[[(3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethyl]-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,14R,22S,23S)-23-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,22-trimethyl-19-methylidene-6-[[(3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethyl]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?

The canonical SMILES for (1R,5R,6R,7E,9E,12R,14R,22S,23S)-23-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,22-trimethyl-19-methylidene-6-[[(3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethyl]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione is C=C1COCC[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](COC3O[C@H](C)[C@@H](OC)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](OC1)[C@H](C)[C@H]2OC1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O.

What is the InChIKey of (1R,5R,6R,7E,9E,12R,14R,22S,23S)-23-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,22-trimethyl-19-methylidene-6-[[(3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethyl]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?

The InChIKey is PGCAYZOPHPKTPG-RLPXGHGUSA-N. The full InChI is InChI=1S/C44H73NO14/c1-13-33-31(23-55-44-42(52-12)41(51-11)40(50-10)29(7)57-44)18-24(2)14-15-32(46)26(4)19-30-16-17-53-21-25(3)22-54-34(20-35(47)58-33)27(5)39(30)59-43-38(49)36(45(8)9)37(48)28(6)56-43/h14-15,18,26-31,33-34,36-44,48-49H,3,13,16-17,19-23H2,1-2,4-12H3/b15-14+,24-18+/t26-,27+,28-,29-,30+,31-,33-,34-,36+,37-,38-,39-,40-,41-,42-,43?,44?/m1/s1.

What are the key properties of (1R,5R,6R,7E,9E,12R,14R,22S,23S)-23-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,22-trimethyl-19-methylidene-6-[[(3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethyl]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione?

(1R,5R,6R,7E,9E,12R,14R,22S,23S)-23-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,22-trimethyl-19-methylidene-6-[[(3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethyl]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione has a molecular weight of 840.06 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6R,7E,9E,12R,14R,22S,23S)-23-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-8,12,22-trimethyl-19-methylidene-6-[[(3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethyl]-4,17,21-trioxabicyclo[12.7.2]tricosa-7,9-diene-3,11-dione is sourced from PubChem (CID 59661888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).