(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane

C44H71N7O10 — CID 167570126

About (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane

(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane (PubChem CID 167570126) has the molecular formula C44H71N7O10 and a molecular weight of 858.09 g/mol. Its IUPAC name is (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane.

Molecular Properties

• Compound Name: (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane
• PubChem CID: 167570126
• Molecular Formula: C44H71N7O10
• Molecular Weight: 858.09 g/mol
• Exact Mass: 857.53
• IUPAC Name: (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane
• SMILES: C.CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C43H67N7O10.CH4/c1-12-35-43(8)38(49(41(55)60-43)20-16-15-19-48-25-32(45-46-48)31-17-13-14-18-44-31)29(5)50(30(6)51)24-26(2)23-42(7,56-11)36(22-34(52)28(4)39(54)58-35)59-40-37(53)33(47(9)10)21-27(3)57-40;/h13-14,17-18,25-29,33,35-38,40,53H,12,15-16,19-24H2,1-11H3;1H4/t26-,27-,28-,29-,33?,35-,36-,37?,38-,40+,42-,43-;/m1./s1
• InChIKey: FUGKEOVNBSDYBN-GOHCRLLJSA-N
• XLogP: 4.75
• TPSA: 187.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.09
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane?

The IUPAC name of (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane (CID 167570126) is (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane.

What is the SMILES notation for (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane?

The canonical SMILES for (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane is C.CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN(C(C)=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane?

The InChIKey is FUGKEOVNBSDYBN-GOHCRLLJSA-N. The full InChI is InChI=1S/C43H67N7O10.CH4/c1-12-35-43(8)38(49(41(55)60-43)20-16-15-19-48-25-32(45-46-48)31-17-13-14-18-44-31)29(5)50(30(6)51)24-26(2)23-42(7,56-11)36(22-34(52)28(4)39(54)58-35)59-40-37(53)33(47(9)10)21-27(3)57-40;/h13-14,17-18,25-29,33,35-38,40,53H,12,15-16,19-24H2,1-11H3;1H4/t26-,27-,28-,29-,33?,35-,36-,37?,38-,40+,42-,43-;/m1./s1.

What are the key properties of (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane?

(1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane has a molecular weight of 858.09 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,8R,9R,11R,14R,15R)-13-acetyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-16-[4-(4-pyridin-2-yltriazol-1-yl)butyl]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methane is sourced from PubChem (CID 167570126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).