(1S,2S,5R,7R,8R,9S,11R,13S)-2-cyclobutyl-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C45H67N5O10 — CID 23376063

About (1S,2S,5R,7R,8R,9S,11R,13S)-2-cyclobutyl-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2S,5R,7R,8R,9S,11R,13S)-2-cyclobutyl-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 23376063) has the molecular formula C45H67N5O10 and a molecular weight of 838.06 g/mol. Its IUPAC name is (1S,2S,5R,7R,8R,9S,11R,13S)-2-cyclobutyl-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2S,5R,7R,8R,9S,11R,13S)-2-cyclobutyl-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 23376063
• Molecular Formula: C45H67N5O10
• Molecular Weight: 838.06 g/mol
• Exact Mass: 837.49
• IUPAC Name: (1S,2S,5R,7R,8R,9S,11R,13S)-2-cyclobutyl-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CO[C@@]1(C)C[C@@H](C)C(=O)[C@@H](C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]2(C)[C@H](C2CCC2)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C45H67N5O10/c1-26-22-44(6,56-10)39(59-42-37(53)34(48(8)9)21-27(2)57-42)29(4)36(52)30(5)41(54)58-40(31-15-13-16-31)45(7)38(28(3)35(26)51)50(43(55)60-45)20-12-11-19-49-24-33(47-25-49)32-17-14-18-46-23-32/h14,17-18,23-31,34,37-40,42,53H,11-13,15-16,19-22H2,1-10H3/t26-,27-,28-,29+,30-,34+,37-,38?,39-,40+,42?,44+,45+/m1/s1
• InChIKey: BNHDMEAVGPUAKW-OLTLJOQOSA-N
• XLogP: 5.32
• TPSA: 171.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.06
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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,2S,5R,7R,8R,9S,11R,13S)-2-cyclobutyl-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2S,5R,7R,8R,9S,11R,13S)-2-cyclobutyl-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 23376063) is (1S,2S,5R,7R,8R,9S,11R,13S)-2-cyclobutyl-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2S,5R,7R,8R,9S,11R,13S)-2-cyclobutyl-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2S,5R,7R,8R,9S,11R,13S)-2-cyclobutyl-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CO[C@@]1(C)C[C@@H](C)C(=O)[C@@H](C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]2(C)[C@H](C2CCC2)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

What is the InChIKey of (1S,2S,5R,7R,8R,9S,11R,13S)-2-cyclobutyl-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is BNHDMEAVGPUAKW-OLTLJOQOSA-N. The full InChI is InChI=1S/C45H67N5O10/c1-26-22-44(6,56-10)39(59-42-37(53)34(48(8)9)21-27(2)57-42)29(4)36(52)30(5)41(54)58-40(31-15-13-16-31)45(7)38(28(3)35(26)51)50(43(55)60-45)20-12-11-19-49-24-33(47-25-49)32-17-14-18-46-23-32/h14,17-18,23-31,34,37-40,42,53H,11-13,15-16,19-22H2,1-10H3/t26-,27-,28-,29+,30-,34+,37-,38?,39-,40+,42?,44+,45+/m1/s1.

What are the key properties of (1S,2S,5R,7R,8R,9S,11R,13S)-2-cyclobutyl-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2S,5R,7R,8R,9S,11R,13S)-2-cyclobutyl-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 838.06 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,7R,8R,9S,11R,13S)-2-cyclobutyl-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 23376063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).