2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate

C50H63N3O12 — CID 6632067

About 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate

2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (PubChem CID 6632067) has the molecular formula C50H63N3O12 and a molecular weight of 898.06 g/mol. Its IUPAC name is 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate.

Molecular Properties

• Compound Name: 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
• PubChem CID: 6632067
• Molecular Formula: C50H63N3O12
• Molecular Weight: 898.06 g/mol
• Exact Mass: 897.44
• IUPAC Name: 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)OCCOCc1ccccc1)[C@H]32
• InChI: InChI=1S/C50H63N3O12/c1-4-24-62-50-45(53(31-35-18-20-43-44(27-35)61-33-60-43)49(57)59-26-25-58-32-34-14-8-7-9-15-34)30-41(52-63-6-3)39-28-36(16-10-12-22-54)38(17-11-13-23-55)46(47(39)50)40-29-37(19-21-42(40)65-50)64-48(56)51-5-2/h4,7-9,14-15,18-21,27-29,36,38,45-47,54-55H,1,5-6,10-13,16-17,22-26,30-33H2,2-3H3,(H,51,56)/t36-,38+,45-,46+,47+,50+/m0/s1
• InChIKey: RAYXBQPQCMVGIZ-AHPXKANASA-N
• XLogP: 8.03
• TPSA: 176.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.06
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The IUPAC name of 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (CID 6632067) is 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate.

What is the SMILES notation for 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The canonical SMILES for 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)OCCOCc1ccccc1)[C@H]32.

What is the InChIKey of 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The InChIKey is RAYXBQPQCMVGIZ-AHPXKANASA-N. The full InChI is InChI=1S/C50H63N3O12/c1-4-24-62-50-45(53(31-35-18-20-43-44(27-35)61-33-60-43)49(57)59-26-25-58-32-34-14-8-7-9-15-34)30-41(52-63-6-3)39-28-36(16-10-12-22-54)38(17-11-13-23-55)46(47(39)50)40-29-37(19-21-42(40)65-50)64-48(56)51-5-2/h4,7-9,14-15,18-21,27-29,36,38,45-47,54-55H,1,5-6,10-13,16-17,22-26,30-33H2,2-3H3,(H,51,56)/t36-,38+,45-,46+,47+,50+/m0/s1.

What are the key properties of 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate has a molecular weight of 898.06 g/mol, XLogP of 8.03, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate is sourced from PubChem (CID 6632067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).