(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[3-[4-[(Z,4R)-4-(2,3-dihydroindol-1-yl)pent-1-enyl]phenoxy]propyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,14-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-6-one

C60H96N2O13 — CID 176927299

About (2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[3-[4-[(Z,4R)-4-(2,3-dihydroindol-1-yl)pent-1-enyl]phenoxy]propyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,14-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-6-one

(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[3-[4-[(Z,4R)-4-(2,3-dihydroindol-1-yl)pent-1-enyl]phenoxy]propyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,14-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-6-one (PubChem CID 176927299) has the molecular formula C60H96N2O13 and a molecular weight of 1053.43 g/mol. Its IUPAC name is (2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[3-[4-[(Z,4R)-4-(2,3-dihydroindol-1-yl)pent-1-enyl]phenoxy]propyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,14-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-6-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[3-[4-[(Z,4R)-4-(2,3-dihydroindol-1-yl)pent-1-enyl]phenoxy]propyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,14-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-6-one
• PubChem CID: 176927299
• Molecular Formula: C60H96N2O13
• Molecular Weight: 1053.43 g/mol
• Exact Mass: 1052.69
• IUPAC Name: (2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[3-[4-[(Z,4R)-4-(2,3-dihydroindol-1-yl)pent-1-enyl]phenoxy]propyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,14-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-6-one
• SMILES: CC[C@H]1OC(OC)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CCCOc3ccc(/C=C\C[C@@H](C)N4CCc5ccccc54)cc3)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C60H96N2O13/c1-16-49-60(11,66)54(64)40(5)52(63)37(2)35-59(10,69-15)56(41(6)53(42(7)57(67-13)73-49)74-51-36-58(9,68-14)55(65)43(8)72-51)75-50-34-46(33-39(4)71-50)61(12)30-20-32-70-47-27-25-44(26-28-47)22-19-21-38(3)62-31-29-45-23-17-18-24-48(45)62/h17-19,22-28,37-43,46,49-51,53-57,64-66H,16,20-21,29-36H2,1-15H3/b22-19-/t37-,38-,39-,40+,41+,42-,43+,46+,49-,50+,51+,53+,54-,55+,56-,57?,58-,59-,60-/m1/s1
• InChIKey: YEPMQLAJSVOJFB-JNYLKZQZSA-N
• XLogP: 8.61
• TPSA: 167.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.43
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[3-[4-[(Z,4R)-4-(2,3-dihydroindol-1-yl)pent-1-enyl]phenoxy]propyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,14-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-6-one?

The IUPAC name of (2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[3-[4-[(Z,4R)-4-(2,3-dihydroindol-1-yl)pent-1-enyl]phenoxy]propyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,14-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-6-one (CID 176927299) is (2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[3-[4-[(Z,4R)-4-(2,3-dihydroindol-1-yl)pent-1-enyl]phenoxy]propyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,14-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-6-one.

What is the SMILES notation for (2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[3-[4-[(Z,4R)-4-(2,3-dihydroindol-1-yl)pent-1-enyl]phenoxy]propyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,14-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-6-one?

The canonical SMILES for (2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[3-[4-[(Z,4R)-4-(2,3-dihydroindol-1-yl)pent-1-enyl]phenoxy]propyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,14-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-6-one is CC[C@H]1OC(OC)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CCCOc3ccc(/C=C\C[C@@H](C)N4CCc5ccccc54)cc3)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[3-[4-[(Z,4R)-4-(2,3-dihydroindol-1-yl)pent-1-enyl]phenoxy]propyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,14-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-6-one?

The InChIKey is YEPMQLAJSVOJFB-JNYLKZQZSA-N. The full InChI is InChI=1S/C60H96N2O13/c1-16-49-60(11,66)54(64)40(5)52(63)37(2)35-59(10,69-15)56(41(6)53(42(7)57(67-13)73-49)74-51-36-58(9,68-14)55(65)43(8)72-51)75-50-34-46(33-39(4)71-50)61(12)30-20-32-70-47-27-25-44(26-28-47)22-19-21-38(3)62-31-29-45-23-17-18-24-48(45)62/h17-19,22-28,37-43,46,49-51,53-57,64-66H,16,20-21,29-36H2,1-15H3/b22-19-/t37-,38-,39-,40+,41+,42-,43+,46+,49-,50+,51+,53+,54-,55+,56-,57?,58-,59-,60-/m1/s1.

What are the key properties of (2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[3-[4-[(Z,4R)-4-(2,3-dihydroindol-1-yl)pent-1-enyl]phenoxy]propyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,14-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-6-one?

(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[3-[4-[(Z,4R)-4-(2,3-dihydroindol-1-yl)pent-1-enyl]phenoxy]propyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,14-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-6-one has a molecular weight of 1053.43 g/mol, XLogP of 8.61, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[3-[4-[(Z,4R)-4-(2,3-dihydroindol-1-yl)pent-1-enyl]phenoxy]propyl-methylamino]-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9,14-dimethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-6-one is sourced from PubChem (CID 176927299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).