(2S,3S,6R,8R,9R,10R)-3-[(4-benzylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione

C41H70N4O7 — CID 166149648

About (2S,3S,6R,8R,9R,10R)-3-[(4-benzylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione

(2S,3S,6R,8R,9R,10R)-3-[(4-benzylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 166149648) has the molecular formula C41H70N4O7 and a molecular weight of 731.03 g/mol. Its IUPAC name is (2S,3S,6R,8R,9R,10R)-3-[(4-benzylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (2S,3S,6R,8R,9R,10R)-3-[(4-benzylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 166149648
• Molecular Formula: C41H70N4O7
• Molecular Weight: 731.03 g/mol
• Exact Mass: 730.52
• IUPAC Name: (2S,3S,6R,8R,9R,10R)-3-[(4-benzylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CCCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C(=O)C(C)(C)C(=O)O[C@@H](C)[C@@H]1CN1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C41H70N4O7/c1-12-18-45-25-28(2)24-41(8,49-11)37(52-38-35(46)33(42(9)10)23-29(3)50-38)30(4)36(47)40(6,7)39(48)51-31(5)34(45)27-44-21-19-43(20-22-44)26-32-16-14-13-15-17-32/h13-17,28-31,33-35,37-38,46H,12,18-27H2,1-11H3/t28-,29-,30+,31+,33+,34+,35-,37-,38+,41-/m1/s1
• InChIKey: PCYFJXPSPVZXDB-LCJNZNFRSA-N
• XLogP: 4.30
• TPSA: 104.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.03
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R,8R,9R,10R)-3-[(4-benzylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (2S,3S,6R,8R,9R,10R)-3-[(4-benzylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 166149648) is (2S,3S,6R,8R,9R,10R)-3-[(4-benzylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione.

What is the SMILES notation for (2S,3S,6R,8R,9R,10R)-3-[(4-benzylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione?

The canonical SMILES for (2S,3S,6R,8R,9R,10R)-3-[(4-benzylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione is CCCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C(=O)C(C)(C)C(=O)O[C@@H](C)[C@@H]1CN1CCN(Cc2ccccc2)CC1.

What is the InChIKey of (2S,3S,6R,8R,9R,10R)-3-[(4-benzylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is PCYFJXPSPVZXDB-LCJNZNFRSA-N. The full InChI is InChI=1S/C41H70N4O7/c1-12-18-45-25-28(2)24-41(8,49-11)37(52-38-35(46)33(42(9)10)23-29(3)50-38)30(4)36(47)40(6,7)39(48)51-31(5)34(45)27-44-21-19-43(20-22-44)26-32-16-14-13-15-17-32/h13-17,28-31,33-35,37-38,46H,12,18-27H2,1-11H3/t28-,29-,30+,31+,33+,34+,35-,37-,38+,41-/m1/s1.

What are the key properties of (2S,3S,6R,8R,9R,10R)-3-[(4-benzylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione?

(2S,3S,6R,8R,9R,10R)-3-[(4-benzylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 731.03 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,6R,8R,9R,10R)-3-[(4-benzylpiperazin-1-yl)methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 166149648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).