[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3-methylbut-3-en-2-yl]-15-methoxy-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-methoxyethoxy)ethyl carbonate

C34H47NO8 — CID 89175889

About [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3-methylbut-3-en-2-yl]-15-methoxy-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-methoxyethoxy)ethyl carbonate

[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3-methylbut-3-en-2-yl]-15-methoxy-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-methoxyethoxy)ethyl carbonate (PubChem CID 89175889) has the molecular formula C34H47NO8 and a molecular weight of 597.75 g/mol. Its IUPAC name is [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3-methylbut-3-en-2-yl]-15-methoxy-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-methoxyethoxy)ethyl carbonate.

Molecular Properties

• Compound Name: [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3-methylbut-3-en-2-yl]-15-methoxy-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-methoxyethoxy)ethyl carbonate
• PubChem CID: 89175889
• Molecular Formula: C34H47NO8
• Molecular Weight: 597.75 g/mol
• Exact Mass: 597.33
• IUPAC Name: [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3-methylbut-3-en-2-yl]-15-methoxy-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-methoxyethoxy)ethyl carbonate
• SMILES: C=C(C)[C@@](C)(O)[C@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(OC(=O)OCCOCCOC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
• InChI: InChI=1S/C34H47NO8/c1-21(2)31(3,37)25-19-32-10-11-34(25,39-5)29-33(32)12-13-35(20-22-6-7-22)26(32)18-23-8-9-24(28(43-29)27(23)33)42-30(36)41-17-16-40-15-14-38-4/h8-9,22,25-26,29,37H,1,6-7,10-20H2,2-5H3/t25-,26-,29-,31-,32-,33+,34+/m1/s1
• InChIKey: RDHMYMIHQNQZLH-NVGWRULYSA-N
• XLogP: 4.42
• TPSA: 95.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.75
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3-methylbut-3-en-2-yl]-15-methoxy-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-methoxyethoxy)ethyl carbonate?

The IUPAC name of [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3-methylbut-3-en-2-yl]-15-methoxy-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-methoxyethoxy)ethyl carbonate (CID 89175889) is [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3-methylbut-3-en-2-yl]-15-methoxy-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-methoxyethoxy)ethyl carbonate.

What is the SMILES notation for [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3-methylbut-3-en-2-yl]-15-methoxy-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-methoxyethoxy)ethyl carbonate?

The canonical SMILES for [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3-methylbut-3-en-2-yl]-15-methoxy-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-methoxyethoxy)ethyl carbonate is C=C(C)[C@@](C)(O)[C@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(OC(=O)OCCOCCOC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5.

What is the InChIKey of [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3-methylbut-3-en-2-yl]-15-methoxy-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-methoxyethoxy)ethyl carbonate?

The InChIKey is RDHMYMIHQNQZLH-NVGWRULYSA-N. The full InChI is InChI=1S/C34H47NO8/c1-21(2)31(3,37)25-19-32-10-11-34(25,39-5)29-33(32)12-13-35(20-22-6-7-22)26(32)18-23-8-9-24(28(43-29)27(23)33)42-30(36)41-17-16-40-15-14-38-4/h8-9,22,25-26,29,37H,1,6-7,10-20H2,2-5H3/t25-,26-,29-,31-,32-,33+,34+/m1/s1.

What are the key properties of [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3-methylbut-3-en-2-yl]-15-methoxy-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-methoxyethoxy)ethyl carbonate?

[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3-methylbut-3-en-2-yl]-15-methoxy-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-methoxyethoxy)ethyl carbonate has a molecular weight of 597.75 g/mol, XLogP of 4.42, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3-methylbut-3-en-2-yl]-15-methoxy-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-methoxyethoxy)ethyl carbonate is sourced from PubChem (CID 89175889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).