[(6R,14R,15S,16R)-5-(cyclopropylmethyl)-15-hydroxy-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate

C37H55NO9 — CID 53477356

About [(6R,14R,15S,16R)-5-(cyclopropylmethyl)-15-hydroxy-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate

[(6R,14R,15S,16R)-5-(cyclopropylmethyl)-15-hydroxy-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate (PubChem CID 53477356) has the molecular formula C37H55NO9 and a molecular weight of 657.84 g/mol. Its IUPAC name is [(6R,14R,15S,16R)-5-(cyclopropylmethyl)-15-hydroxy-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate.

Molecular Properties

• Compound Name: [(6R,14R,15S,16R)-5-(cyclopropylmethyl)-15-hydroxy-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate
• PubChem CID: 53477356
• Molecular Formula: C37H55NO9
• Molecular Weight: 657.84 g/mol
• Exact Mass: 657.39
• IUPAC Name: [(6R,14R,15S,16R)-5-(cyclopropylmethyl)-15-hydroxy-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate
• SMILES: CCOCCOCCOCCOC(=O)Oc1ccc2c3c1O[C@@H]1C34CCN(CC3CC3)[C@H](C2)C42CC[C@]1(O)[C@@H]([C@](C)(O)C(C)(C)C)C2
• InChI: InChI=1S/C37H55NO9/c1-6-42-15-16-43-17-18-44-19-20-45-32(39)46-26-10-9-25-21-28-35-11-12-37(41,27(22-35)34(5,40)33(2,3)4)31-36(35,29(25)30(26)47-31)13-14-38(28)23-24-7-8-24/h9-10,24,27-28,31,40-41H,6-8,11-23H2,1-5H3/t27-,28-,31-,34+,35?,36?,37+/m1/s1
• InChIKey: YXTUKFGKZAKGPL-VHSIXXRRSA-N
• XLogP: 4.64
• TPSA: 116.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.84
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6R,14R,15S,16R)-5-(cyclopropylmethyl)-15-hydroxy-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate?

The IUPAC name of [(6R,14R,15S,16R)-5-(cyclopropylmethyl)-15-hydroxy-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate (CID 53477356) is [(6R,14R,15S,16R)-5-(cyclopropylmethyl)-15-hydroxy-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate.

What is the SMILES notation for [(6R,14R,15S,16R)-5-(cyclopropylmethyl)-15-hydroxy-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate?

The canonical SMILES for [(6R,14R,15S,16R)-5-(cyclopropylmethyl)-15-hydroxy-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate is CCOCCOCCOCCOC(=O)Oc1ccc2c3c1O[C@@H]1C34CCN(CC3CC3)[C@H](C2)C42CC[C@]1(O)[C@@H]([C@](C)(O)C(C)(C)C)C2.

What is the InChIKey of [(6R,14R,15S,16R)-5-(cyclopropylmethyl)-15-hydroxy-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate?

The InChIKey is YXTUKFGKZAKGPL-VHSIXXRRSA-N. The full InChI is InChI=1S/C37H55NO9/c1-6-42-15-16-43-17-18-44-19-20-45-32(39)46-26-10-9-25-21-28-35-11-12-37(41,27(22-35)34(5,40)33(2,3)4)31-36(35,29(25)30(26)47-31)13-14-38(28)23-24-7-8-24/h9-10,24,27-28,31,40-41H,6-8,11-23H2,1-5H3/t27-,28-,31-,34+,35?,36?,37+/m1/s1.

What are the key properties of [(6R,14R,15S,16R)-5-(cyclopropylmethyl)-15-hydroxy-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate?

[(6R,14R,15S,16R)-5-(cyclopropylmethyl)-15-hydroxy-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate has a molecular weight of 657.84 g/mol, XLogP of 4.64, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,14R,15S,16R)-5-(cyclopropylmethyl)-15-hydroxy-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate is sourced from PubChem (CID 53477356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).