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

C44H63FN4O12 — CID 18388954

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

(1S,2R,5S,7R,8R,9R,11R,13R)-8-[(2S,3S,4S,6R)-4-(cyclopropylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(5-nitroindol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 18388954) has the molecular formula C44H63FN4O12 and a molecular weight of 859.00 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,13R)-8-[(2S,3S,4S,6R)-4-(cyclopropylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(5-nitroindol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5S,7R,8R,9R,11R,13R)-8-[(2S,3S,4S,6R)-4-(cyclopropylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(5-nitroindol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 18388954
• Molecular Formula: C44H63FN4O12
• Molecular Weight: 859.00 g/mol
• Exact Mass: 858.44
• IUPAC Name: (1S,2R,5S,7R,8R,9R,11R,13R)-8-[(2S,3S,4S,6R)-4-(cyclopropylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(5-nitroindol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC3CC3)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C2N(CCCCn3ccc4cc([N+](=O)[O-])ccc43)C(=O)O[C@@]21C
• InChI: InChI=1S/C44H63FN4O12/c1-10-33-44(8)36(48(41(54)61-44)19-12-11-18-47-20-17-28-22-30(49(55)56)15-16-32(28)47)26(4)34(50)24(2)23-42(6,57-9)38(27(5)37(52)43(7,45)40(53)59-33)60-39-35(51)31(21-25(3)58-39)46-29-13-14-29/h15-17,20,22,24-27,29,31,33,35-36,38-39,46,51H,10-14,18-19,21,23H2,1-9H3/t24-,25-,26+,27+,31+,33-,35+,36?,38-,39+,42-,43+,44-/m1/s1
• InChIKey: HFIHBMNJKYNLRO-CCXSVONKSA-N
• XLogP: 5.82
• TPSA: 198.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.00
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R)-8-[(2S,3S,4S,6R)-4-(cyclopropylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(5-nitroindol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5S,7R,8R,9R,11R,13R)-8-[(2S,3S,4S,6R)-4-(cyclopropylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(5-nitroindol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 18388954) is (1S,2R,5S,7R,8R,9R,11R,13R)-8-[(2S,3S,4S,6R)-4-(cyclopropylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(5-nitroindol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

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

The canonical SMILES for (1S,2R,5S,7R,8R,9R,11R,13R)-8-[(2S,3S,4S,6R)-4-(cyclopropylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(5-nitroindol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC3CC3)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C2N(CCCCn3ccc4cc([N+](=O)[O-])ccc43)C(=O)O[C@@]21C.

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

The InChIKey is HFIHBMNJKYNLRO-CCXSVONKSA-N. The full InChI is InChI=1S/C44H63FN4O12/c1-10-33-44(8)36(48(41(54)61-44)19-12-11-18-47-20-17-28-22-30(49(55)56)15-16-32(28)47)26(4)34(50)24(2)23-42(6,57-9)38(27(5)37(52)43(7,45)40(53)59-33)60-39-35(51)31(21-25(3)58-39)46-29-13-14-29/h15-17,20,22,24-27,29,31,33,35-36,38-39,46,51H,10-14,18-19,21,23H2,1-9H3/t24-,25-,26+,27+,31+,33-,35+,36?,38-,39+,42-,43+,44-/m1/s1.

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

(1S,2R,5S,7R,8R,9R,11R,13R)-8-[(2S,3S,4S,6R)-4-(cyclopropylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(5-nitroindol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 859.00 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,8R,9R,11R,13R)-8-[(2S,3S,4S,6R)-4-(cyclopropylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(5-nitroindol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 18388954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).