(1S,2S,5R,7R,9S,10S,14R,15S,19S)-7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;molecular hydrogen

C40H67NO10 — CID 161206793

About (1S,2S,5R,7R,9S,10S,14R,15S,19S)-7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;molecular hydrogen

(1S,2S,5R,7R,9S,10S,14R,15S,19S)-7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;molecular hydrogen (PubChem CID 161206793) has the molecular formula C40H67NO10 and a molecular weight of 721.97 g/mol. Its IUPAC name is (1S,2S,5R,7R,9S,10S,14R,15S,19S)-7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;molecular hydrogen.

Molecular Properties

• Compound Name: (1S,2S,5R,7R,9S,10S,14R,15S,19S)-7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;molecular hydrogen
• PubChem CID: 161206793
• Molecular Formula: C40H67NO10
• Molecular Weight: 721.97 g/mol
• Exact Mass: 721.48
• IUPAC Name: (1S,2S,5R,7R,9S,10S,14R,15S,19S)-7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;molecular hydrogen
• SMILES: CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]5O)C[C@@H]34)[C@@H]2CC(=O)O1.[H][H].[H][H]
• InChI: InChI=1S/C40H63NO10.2H2/c1-9-24-11-10-12-33(51-35-14-13-32(41(6)7)22(4)47-35)21(3)36(43)31-18-29-27(30(31)19-34(42)49-24)15-20(2)26-16-25(17-28(26)29)50-40-38(45)37(44)39(46-8)23(5)48-40;;/h15,18,21-30,32-33,35,37-40,44-45H,9-14,16-17,19H2,1-8H3;2*1H/t21-,22-,23+,24+,25+,26+,27-,28-,29-,30+,32+,33+,35+,37+,38-,39+,40+;;/m1../s1
• InChIKey: UVRYGYTWJBJRFJ-VECKJOMQSA-N
• XLogP: 5.06
• TPSA: 133.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.97
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7R,9S,10S,14R,15S,19S)-7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;molecular hydrogen?

The IUPAC name of (1S,2S,5R,7R,9S,10S,14R,15S,19S)-7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;molecular hydrogen (CID 161206793) is (1S,2S,5R,7R,9S,10S,14R,15S,19S)-7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;molecular hydrogen.

What is the SMILES notation for (1S,2S,5R,7R,9S,10S,14R,15S,19S)-7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;molecular hydrogen?

The canonical SMILES for (1S,2S,5R,7R,9S,10S,14R,15S,19S)-7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;molecular hydrogen is CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]5O)C[C@@H]34)[C@@H]2CC(=O)O1.[H][H].[H][H].

What is the InChIKey of (1S,2S,5R,7R,9S,10S,14R,15S,19S)-7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;molecular hydrogen?

The InChIKey is UVRYGYTWJBJRFJ-VECKJOMQSA-N. The full InChI is InChI=1S/C40H63NO10.2H2/c1-9-24-11-10-12-33(51-35-14-13-32(41(6)7)22(4)47-35)21(3)36(43)31-18-29-27(30(31)19-34(42)49-24)15-20(2)26-16-25(17-28(26)29)50-40-38(45)37(44)39(46-8)23(5)48-40;;/h15,18,21-30,32-33,35,37-40,44-45H,9-14,16-17,19H2,1-8H3;2*1H/t21-,22-,23+,24+,25+,26+,27-,28-,29-,30+,32+,33+,35+,37+,38-,39+,40+;;/m1../s1.

What are the key properties of (1S,2S,5R,7R,9S,10S,14R,15S,19S)-7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;molecular hydrogen?

(1S,2S,5R,7R,9S,10S,14R,15S,19S)-7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;molecular hydrogen has a molecular weight of 721.97 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,7R,9S,10S,14R,15S,19S)-7-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;molecular hydrogen is sourced from PubChem (CID 161206793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).