(5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-[2-(dimethylamino)ethylamino]ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

C35H63N3O7 — CID 10746672

About (5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-[2-(dimethylamino)ethylamino]ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione

(5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-[2-(dimethylamino)ethylamino]ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (PubChem CID 10746672) has the molecular formula C35H63N3O7 and a molecular weight of 637.90 g/mol. Its IUPAC name is (5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-[2-(dimethylamino)ethylamino]ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

Molecular Properties

• Compound Name: (5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-[2-(dimethylamino)ethylamino]ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• PubChem CID: 10746672
• Molecular Formula: C35H63N3O7
• Molecular Weight: 637.90 g/mol
• Exact Mass: 637.47
• IUPAC Name: (5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-[2-(dimethylamino)ethylamino]ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
• SMILES: CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C
• InChI: InChI=1S/C35H63N3O7/c1-11-31-24(4)18-22(2)12-13-29(39)23(3)19-27(14-15-36-16-17-37(7)8)34(26(6)30(40)21-32(41)44-31)45-35-33(42)28(38(9)10)20-25(5)43-35/h12-13,18,23-28,30-31,33-36,40,42H,11,14-17,19-21H2,1-10H3/b13-12+,22-18+/t23-,24+,25-,26+,27+,28+,30?,31-,33-,34-,35+/m1/s1
• InChIKey: YTJKDYXWJQXARE-VLGOSVMCSA-N
• XLogP: 3.41
• TPSA: 120.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.90
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-[2-(dimethylamino)ethylamino]ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The IUPAC name of (5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-[2-(dimethylamino)ethylamino]ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione (CID 10746672) is (5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-[2-(dimethylamino)ethylamino]ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione.

What is the SMILES notation for (5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-[2-(dimethylamino)ethylamino]ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The canonical SMILES for (5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-[2-(dimethylamino)ethylamino]ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C.

What is the InChIKey of (5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-[2-(dimethylamino)ethylamino]ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

The InChIKey is YTJKDYXWJQXARE-VLGOSVMCSA-N. The full InChI is InChI=1S/C35H63N3O7/c1-11-31-24(4)18-22(2)12-13-29(39)23(3)19-27(14-15-36-16-17-37(7)8)34(26(6)30(40)21-32(41)44-31)45-35-33(42)28(38(9)10)20-25(5)43-35/h12-13,18,23-28,30-31,33-36,40,42H,11,14-17,19-21H2,1-10H3/b13-12+,22-18+/t23-,24+,25-,26+,27+,28+,30?,31-,33-,34-,35+/m1/s1.

What are the key properties of (5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-[2-(dimethylamino)ethylamino]ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione?

(5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-[2-(dimethylamino)ethylamino]ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione has a molecular weight of 637.90 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R,9R,11E,13E,15S,16R)-7-[2-[2-(dimethylamino)ethylamino]ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione is sourced from PubChem (CID 10746672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).