(1S,2S,5R,7S,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(5-phenyl-1H-pyrrol-2-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone

C44H67N5O10 — CID 135746220

About (1S,2S,5R,7S,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(5-phenyl-1H-pyrrol-2-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone

(1S,2S,5R,7S,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(5-phenyl-1H-pyrrol-2-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone (PubChem CID 135746220) has the molecular formula C44H67N5O10 and a molecular weight of 826.04 g/mol. Its IUPAC name is (1S,2S,5R,7S,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(5-phenyl-1H-pyrrol-2-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone.

Molecular Properties

• Compound Name: (1S,2S,5R,7S,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(5-phenyl-1H-pyrrol-2-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
• PubChem CID: 135746220
• Molecular Formula: C44H67N5O10
• Molecular Weight: 826.04 g/mol
• Exact Mass: 825.49
• IUPAC Name: (1S,2S,5R,7S,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(5-phenyl-1H-pyrrol-2-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
• SMILES: CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)NC(C)[C@H]2N(NCCCc3ccc(-c4ccccc4)[nH]3)C(=O)O[C@]12C
• InChI: InChI=1S/C44H67N5O10/c1-12-34-44(8)37(49(42(54)59-44)45-22-16-19-31-20-21-32(47-31)30-17-14-13-15-18-30)29(6)46-39(52)25(2)24-43(7,55-11)38(27(4)35(50)28(5)40(53)57-34)58-41-36(51)33(48(9)10)23-26(3)56-41/h13-15,17-18,20-21,25-29,33-34,36-38,41,45,47,51H,12,16,19,22-24H2,1-11H3,(H,46,52)/t25-,26-,27-,28-,29?,33+,34+,36-,37-,38-,41+,43+,44-/m1/s1
• InChIKey: QSUYEZNOOHMNOM-KVMJQBJISA-N
• XLogP: 4.62
• TPSA: 180.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.04
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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,7S,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(5-phenyl-1H-pyrrol-2-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone?

The IUPAC name of (1S,2S,5R,7S,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(5-phenyl-1H-pyrrol-2-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone (CID 135746220) is (1S,2S,5R,7S,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(5-phenyl-1H-pyrrol-2-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone.

What is the SMILES notation for (1S,2S,5R,7S,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(5-phenyl-1H-pyrrol-2-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone?

The canonical SMILES for (1S,2S,5R,7S,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(5-phenyl-1H-pyrrol-2-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)NC(C)[C@H]2N(NCCCc3ccc(-c4ccccc4)[nH]3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2S,5R,7S,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(5-phenyl-1H-pyrrol-2-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone?

The InChIKey is QSUYEZNOOHMNOM-KVMJQBJISA-N. The full InChI is InChI=1S/C44H67N5O10/c1-12-34-44(8)37(49(42(54)59-44)45-22-16-19-31-20-21-32(47-31)30-17-14-13-15-18-30)29(6)46-39(52)25(2)24-43(7,55-11)38(27(4)35(50)28(5)40(53)57-34)58-41-36(51)33(48(9)10)23-26(3)56-41/h13-15,17-18,20-21,25-29,33-34,36-38,41,45,47,51H,12,16,19,22-24H2,1-11H3,(H,46,52)/t25-,26-,27-,28-,29?,33+,34+,36-,37-,38-,41+,43+,44-/m1/s1.

What are the key properties of (1S,2S,5R,7S,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(5-phenyl-1H-pyrrol-2-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone?

(1S,2S,5R,7S,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(5-phenyl-1H-pyrrol-2-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone has a molecular weight of 826.04 g/mol, XLogP of 4.62, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,7S,8R,9S,11R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-16-[3-(5-phenyl-1H-pyrrol-2-yl)propylamino]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone is sourced from PubChem (CID 135746220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).