3-[(2R,3R,4S)-6,6-bis(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]-6,7,19,20-tetrafluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

C41H31F4N3O7 — CID 139993735

About 3-[(2R,3R,4S)-6,6-bis(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]-6,7,19,20-tetrafluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

3-[(2R,3R,4S)-6,6-bis(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]-6,7,19,20-tetrafluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 139993735) has the molecular formula C41H31F4N3O7 and a molecular weight of 753.71 g/mol. Its IUPAC name is 3-[(2R,3R,4S)-6,6-bis(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]-6,7,19,20-tetrafluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

• Compound Name: 3-[(2R,3R,4S)-6,6-bis(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]-6,7,19,20-tetrafluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
• PubChem CID: 139993735
• Molecular Formula: C41H31F4N3O7
• Molecular Weight: 753.71 g/mol
• Exact Mass: 753.21
• IUPAC Name: 3-[(2R,3R,4S)-6,6-bis(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]-6,7,19,20-tetrafluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
• SMILES: O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3[nH]c1c1c2c2cc(F)c(F)cc2n1[C@@H]1OC(CO)(CO)C[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C41H31F4N3O7/c42-24-11-22-28(13-26(24)44)46-35-31(22)33-34(39(52)47-38(33)51)32-23-12-25(43)27(45)14-29(23)48(36(32)35)40-37(54-17-21-9-5-2-6-10-21)30(15-41(18-49,19-50)55-40)53-16-20-7-3-1-4-8-20/h1-14,30,37,40,46,49-50H,15-19H2,(H,47,51,52)/t30-,37+,40+/m0/s1
• InChIKey: GZIGHOHOIRUBHR-QYZCAEIXSA-N
• XLogP: 6.68
• TPSA: 135.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.71
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S)-6,6-bis(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]-6,7,19,20-tetrafluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

The IUPAC name of 3-[(2R,3R,4S)-6,6-bis(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]-6,7,19,20-tetrafluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (CID 139993735) is 3-[(2R,3R,4S)-6,6-bis(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]-6,7,19,20-tetrafluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

What is the SMILES notation for 3-[(2R,3R,4S)-6,6-bis(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]-6,7,19,20-tetrafluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

The canonical SMILES for 3-[(2R,3R,4S)-6,6-bis(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]-6,7,19,20-tetrafluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3[nH]c1c1c2c2cc(F)c(F)cc2n1[C@@H]1OC(CO)(CO)C[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of 3-[(2R,3R,4S)-6,6-bis(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]-6,7,19,20-tetrafluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

The InChIKey is GZIGHOHOIRUBHR-QYZCAEIXSA-N. The full InChI is InChI=1S/C41H31F4N3O7/c42-24-11-22-28(13-26(24)44)46-35-31(22)33-34(39(52)47-38(33)51)32-23-12-25(43)27(45)14-29(23)48(36(32)35)40-37(54-17-21-9-5-2-6-10-21)30(15-41(18-49,19-50)55-40)53-16-20-7-3-1-4-8-20/h1-14,30,37,40,46,49-50H,15-19H2,(H,47,51,52)/t30-,37+,40+/m0/s1.

What are the key properties of 3-[(2R,3R,4S)-6,6-bis(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]-6,7,19,20-tetrafluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

3-[(2R,3R,4S)-6,6-bis(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]-6,7,19,20-tetrafluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 753.71 g/mol, XLogP of 6.68, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R,4S)-6,6-bis(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]-6,7,19,20-tetrafluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 139993735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).