(3S,4S,5R,8S,9S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-ene-4,8-diol

C23H35NO4 — CID 146166589

About (3S,4S,5R,8S,9S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-ene-4,8-diol

(3S,4S,5R,8S,9S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-ene-4,8-diol (PubChem CID 146166589) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is (3S,4S,5R,8S,9S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-ene-4,8-diol.

Molecular Properties

• Compound Name: (3S,4S,5R,8S,9S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-ene-4,8-diol
• PubChem CID: 146166589
• Molecular Formula: C23H35NO4
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.26
• IUPAC Name: (3S,4S,5R,8S,9S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-ene-4,8-diol
• SMILES: CCN1CC2(COC)CCC(OC)C34C5C[C@@H]6C=C[C@](O)([C@@H](C[C@H]23)C14)[C@@H]5[C@H]6O
• InChI: InChI=1S/C23H35NO4/c1-4-24-11-21(12-27-2)7-6-17(28-3)23-14-9-13-5-8-22(26,18(14)19(13)25)15(20(23)24)10-16(21)23/h5,8,13-20,25-26H,4,6-7,9-12H2,1-3H3/t13-,14?,15-,16+,17?,18-,19-,20?,21?,22-,23?/m0/s1
• InChIKey: QYUGOUBBYKWQFZ-OPZQOPKHSA-N
• XLogP: 1.68
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,8S,9S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-ene-4,8-diol?

The IUPAC name of (3S,4S,5R,8S,9S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-ene-4,8-diol (CID 146166589) is (3S,4S,5R,8S,9S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-ene-4,8-diol.

What is the SMILES notation for (3S,4S,5R,8S,9S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-ene-4,8-diol?

The canonical SMILES for (3S,4S,5R,8S,9S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-ene-4,8-diol is CCN1CC2(COC)CCC(OC)C34C5C[C@@H]6C=C[C@](O)([C@@H](C[C@H]23)C14)[C@@H]5[C@H]6O.

What is the InChIKey of (3S,4S,5R,8S,9S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-ene-4,8-diol?

The InChIKey is QYUGOUBBYKWQFZ-OPZQOPKHSA-N. The full InChI is InChI=1S/C23H35NO4/c1-4-24-11-21(12-27-2)7-6-17(28-3)23-14-9-13-5-8-22(26,18(14)19(13)25)15(20(23)24)10-16(21)23/h5,8,13-20,25-26H,4,6-7,9-12H2,1-3H3/t13-,14?,15-,16+,17?,18-,19-,20?,21?,22-,23?/m0/s1.

What are the key properties of (3S,4S,5R,8S,9S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-ene-4,8-diol?

(3S,4S,5R,8S,9S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-ene-4,8-diol has a molecular weight of 389.54 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R,8S,9S,17R)-11-ethyl-16-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-ene-4,8-diol is sourced from PubChem (CID 146166589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).