(1S,2R,10R,15S)-11-(cyclopropylmethyl)-15-ethyl-15-[3-(furan-3-ylmethoxy)propyl]-2-(1-methoxyethyl)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-ol

C30H41NO5 — CID 130251879

About (1S,2R,10R,15S)-11-(cyclopropylmethyl)-15-ethyl-15-[3-(furan-3-ylmethoxy)propyl]-2-(1-methoxyethyl)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-ol

(1S,2R,10R,15S)-11-(cyclopropylmethyl)-15-ethyl-15-[3-(furan-3-ylmethoxy)propyl]-2-(1-methoxyethyl)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-ol (PubChem CID 130251879) has the molecular formula C30H41NO5 and a molecular weight of 495.66 g/mol. Its IUPAC name is (1S,2R,10R,15S)-11-(cyclopropylmethyl)-15-ethyl-15-[3-(furan-3-ylmethoxy)propyl]-2-(1-methoxyethyl)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-ol.

Molecular Properties

• Compound Name: (1S,2R,10R,15S)-11-(cyclopropylmethyl)-15-ethyl-15-[3-(furan-3-ylmethoxy)propyl]-2-(1-methoxyethyl)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-ol
• PubChem CID: 130251879
• Molecular Formula: C30H41NO5
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.30
• IUPAC Name: (1S,2R,10R,15S)-11-(cyclopropylmethyl)-15-ethyl-15-[3-(furan-3-ylmethoxy)propyl]-2-(1-methoxyethyl)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-ol
• SMILES: CC[C@@]1(CCCOCc2ccoc2)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H](C(C)OC)O4
• InChI: InChI=1S/C30H41NO5/c1-4-29(11-5-14-34-18-22-10-15-35-19-22)25-16-23-8-9-24(32)27-26(23)30(29,28(36-27)20(2)33-3)12-13-31(25)17-21-6-7-21/h8-10,15,19-21,25,28,32H,4-7,11-14,16-18H2,1-3H3/t20?,25-,28+,29-,30+/m1/s1
• InChIKey: MMIWBQVGTAPPTC-RXARQDKWSA-N
• XLogP: 5.45
• TPSA: 64.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,15S)-11-(cyclopropylmethyl)-15-ethyl-15-[3-(furan-3-ylmethoxy)propyl]-2-(1-methoxyethyl)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-ol?

The IUPAC name of (1S,2R,10R,15S)-11-(cyclopropylmethyl)-15-ethyl-15-[3-(furan-3-ylmethoxy)propyl]-2-(1-methoxyethyl)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-ol (CID 130251879) is (1S,2R,10R,15S)-11-(cyclopropylmethyl)-15-ethyl-15-[3-(furan-3-ylmethoxy)propyl]-2-(1-methoxyethyl)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-ol.

What is the SMILES notation for (1S,2R,10R,15S)-11-(cyclopropylmethyl)-15-ethyl-15-[3-(furan-3-ylmethoxy)propyl]-2-(1-methoxyethyl)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-ol?

The canonical SMILES for (1S,2R,10R,15S)-11-(cyclopropylmethyl)-15-ethyl-15-[3-(furan-3-ylmethoxy)propyl]-2-(1-methoxyethyl)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-ol is CC[C@@]1(CCCOCc2ccoc2)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H](C(C)OC)O4.

What is the InChIKey of (1S,2R,10R,15S)-11-(cyclopropylmethyl)-15-ethyl-15-[3-(furan-3-ylmethoxy)propyl]-2-(1-methoxyethyl)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-ol?

The InChIKey is MMIWBQVGTAPPTC-RXARQDKWSA-N. The full InChI is InChI=1S/C30H41NO5/c1-4-29(11-5-14-34-18-22-10-15-35-19-22)25-16-23-8-9-24(32)27-26(23)30(29,28(36-27)20(2)33-3)12-13-31(25)17-21-6-7-21/h8-10,15,19-21,25,28,32H,4-7,11-14,16-18H2,1-3H3/t20?,25-,28+,29-,30+/m1/s1.

What are the key properties of (1S,2R,10R,15S)-11-(cyclopropylmethyl)-15-ethyl-15-[3-(furan-3-ylmethoxy)propyl]-2-(1-methoxyethyl)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-ol?

(1S,2R,10R,15S)-11-(cyclopropylmethyl)-15-ethyl-15-[3-(furan-3-ylmethoxy)propyl]-2-(1-methoxyethyl)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-ol has a molecular weight of 495.66 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,10R,15S)-11-(cyclopropylmethyl)-15-ethyl-15-[3-(furan-3-ylmethoxy)propyl]-2-(1-methoxyethyl)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-ol is sourced from PubChem (CID 130251879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).