(1S,2R,5R,7R,8R,9R,11R,12S,13R,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxy-9-methoxy-1,5,7,9,11,12,13-heptamethyl-15-(4-phenylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione

C42H68N2O10 — CID 11600240

About (1S,2R,5R,7R,8R,9R,11R,12S,13R,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxy-9-methoxy-1,5,7,9,11,12,13-heptamethyl-15-(4-phenylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione

(1S,2R,5R,7R,8R,9R,11R,12S,13R,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxy-9-methoxy-1,5,7,9,11,12,13-heptamethyl-15-(4-phenylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione (PubChem CID 11600240) has the molecular formula C42H68N2O10 and a molecular weight of 761.01 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,12S,13R,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxy-9-methoxy-1,5,7,9,11,12,13-heptamethyl-15-(4-phenylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9R,11R,12S,13R,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxy-9-methoxy-1,5,7,9,11,12,13-heptamethyl-15-(4-phenylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
• PubChem CID: 11600240
• Molecular Formula: C42H68N2O10
• Molecular Weight: 761.01 g/mol
• Exact Mass: 760.49
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,12S,13R,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxy-9-methoxy-1,5,7,9,11,12,13-heptamethyl-15-(4-phenylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)[C@](C)(O)[C@H](C)[C@@H]2N(CCCCc3ccccc3)C(=O)O[C@@]21C
• InChI: InChI=1S/C42H68N2O10/c1-13-32-42(9)35(44(39(48)54-42)22-18-17-21-30-19-15-14-16-20-30)29(6)41(8,49)25(2)24-40(7,50-12)36(27(4)33(45)28(5)37(47)52-32)53-38-34(46)31(43(10)11)23-26(3)51-38/h14-16,19-20,25-29,31-32,34-36,38,46,49H,13,17-18,21-24H2,1-12H3/t25-,26-,27+,28-,29-,31+,32-,34-,35+,36-,38?,40-,41+,42-/m1/s1
• InChIKey: GMUGHFHLRCQMLN-ZNEFGBBKSA-N
• XLogP: 5.40
• TPSA: 144.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.01
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,7R,8R,9R,11R,12S,13R,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxy-9-methoxy-1,5,7,9,11,12,13-heptamethyl-15-(4-phenylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?

The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,12S,13R,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxy-9-methoxy-1,5,7,9,11,12,13-heptamethyl-15-(4-phenylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione (CID 11600240) is (1S,2R,5R,7R,8R,9R,11R,12S,13R,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxy-9-methoxy-1,5,7,9,11,12,13-heptamethyl-15-(4-phenylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione.

What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,12S,13R,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxy-9-methoxy-1,5,7,9,11,12,13-heptamethyl-15-(4-phenylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?

The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,12S,13R,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxy-9-methoxy-1,5,7,9,11,12,13-heptamethyl-15-(4-phenylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)[C@](C)(O)[C@H](C)[C@@H]2N(CCCCc3ccccc3)C(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,12S,13R,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxy-9-methoxy-1,5,7,9,11,12,13-heptamethyl-15-(4-phenylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?

The InChIKey is GMUGHFHLRCQMLN-ZNEFGBBKSA-N. The full InChI is InChI=1S/C42H68N2O10/c1-13-32-42(9)35(44(39(48)54-42)22-18-17-21-30-19-15-14-16-20-30)29(6)41(8,49)25(2)24-40(7,50-12)36(27(4)33(45)28(5)37(47)52-32)53-38-34(46)31(43(10)11)23-26(3)51-38/h14-16,19-20,25-29,31-32,34-36,38,46,49H,13,17-18,21-24H2,1-12H3/t25-,26-,27+,28-,29-,31+,32-,34-,35+,36-,38?,40-,41+,42-/m1/s1.

What are the key properties of (1S,2R,5R,7R,8R,9R,11R,12S,13R,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxy-9-methoxy-1,5,7,9,11,12,13-heptamethyl-15-(4-phenylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione?

(1S,2R,5R,7R,8R,9R,11R,12S,13R,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxy-9-methoxy-1,5,7,9,11,12,13-heptamethyl-15-(4-phenylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione has a molecular weight of 761.01 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,12S,13R,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxy-9-methoxy-1,5,7,9,11,12,13-heptamethyl-15-(4-phenylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione is sourced from PubChem (CID 11600240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).