(13S,14R,15R,16R)-21,29-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-oxa-3,7,9,11-tetrazahexacyclo[18.7.1.12,6.05,10.011,16.024,28]nonacosa-1(28),2,4,6(29),7,9,20,22,24,26-decaene-13,14,15,26-tetrol

C32H32F3N5O6 — CID 171785956

About (13S,14R,15R,16R)-21,29-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-oxa-3,7,9,11-tetrazahexacyclo[18.7.1.12,6.05,10.011,16.024,28]nonacosa-1(28),2,4,6(29),7,9,20,22,24,26-decaene-13,14,15,26-tetrol

(13S,14R,15R,16R)-21,29-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-oxa-3,7,9,11-tetrazahexacyclo[18.7.1.12,6.05,10.011,16.024,28]nonacosa-1(28),2,4,6(29),7,9,20,22,24,26-decaene-13,14,15,26-tetrol (PubChem CID 171785956) has the molecular formula C32H32F3N5O6 and a molecular weight of 639.63 g/mol. Its IUPAC name is (13S,14R,15R,16R)-21,29-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-oxa-3,7,9,11-tetrazahexacyclo[18.7.1.12,6.05,10.011,16.024,28]nonacosa-1(28),2,4,6(29),7,9,20,22,24,26-decaene-13,14,15,26-tetrol.

Molecular Properties

• Compound Name: (13S,14R,15R,16R)-21,29-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-oxa-3,7,9,11-tetrazahexacyclo[18.7.1.12,6.05,10.011,16.024,28]nonacosa-1(28),2,4,6(29),7,9,20,22,24,26-decaene-13,14,15,26-tetrol
• PubChem CID: 171785956
• Molecular Formula: C32H32F3N5O6
• Molecular Weight: 639.63 g/mol
• Exact Mass: 639.23
• IUPAC Name: (13S,14R,15R,16R)-21,29-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-oxa-3,7,9,11-tetrazahexacyclo[18.7.1.12,6.05,10.011,16.024,28]nonacosa-1(28),2,4,6(29),7,9,20,22,24,26-decaene-13,14,15,26-tetrol
• SMILES: Oc1cc2c3c(c(F)ccc3c1)COC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13
• InChI: InChI=1S/C32H32F3N5O6/c33-16-8-32(4-1-5-39(32)10-16)14-46-31-37-27-19-9-36-26(25(27)35)18-7-17(41)6-15-2-3-21(34)20(24(15)18)12-45-13-22-28(43)29(44)23(42)11-40(22)30(19)38-31/h2-3,6-7,9,16,22-23,28-29,41-44H,1,4-5,8,10-14H2/t16-,22-,23+,28-,29-,32+/m1/s1
• InChIKey: ICGZOVDOUXSHJR-YEXWNDJGSA-N
• XLogP: 2.59
• TPSA: 144.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.63
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (13S,14R,15R,16R)-21,29-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-oxa-3,7,9,11-tetrazahexacyclo[18.7.1.12,6.05,10.011,16.024,28]nonacosa-1(28),2,4,6(29),7,9,20,22,24,26-decaene-13,14,15,26-tetrol?

The IUPAC name of (13S,14R,15R,16R)-21,29-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-oxa-3,7,9,11-tetrazahexacyclo[18.7.1.12,6.05,10.011,16.024,28]nonacosa-1(28),2,4,6(29),7,9,20,22,24,26-decaene-13,14,15,26-tetrol (CID 171785956) is (13S,14R,15R,16R)-21,29-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-oxa-3,7,9,11-tetrazahexacyclo[18.7.1.12,6.05,10.011,16.024,28]nonacosa-1(28),2,4,6(29),7,9,20,22,24,26-decaene-13,14,15,26-tetrol.

What is the SMILES notation for (13S,14R,15R,16R)-21,29-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-oxa-3,7,9,11-tetrazahexacyclo[18.7.1.12,6.05,10.011,16.024,28]nonacosa-1(28),2,4,6(29),7,9,20,22,24,26-decaene-13,14,15,26-tetrol?

The canonical SMILES for (13S,14R,15R,16R)-21,29-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-oxa-3,7,9,11-tetrazahexacyclo[18.7.1.12,6.05,10.011,16.024,28]nonacosa-1(28),2,4,6(29),7,9,20,22,24,26-decaene-13,14,15,26-tetrol is Oc1cc2c3c(c(F)ccc3c1)COC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13.

What is the InChIKey of (13S,14R,15R,16R)-21,29-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-oxa-3,7,9,11-tetrazahexacyclo[18.7.1.12,6.05,10.011,16.024,28]nonacosa-1(28),2,4,6(29),7,9,20,22,24,26-decaene-13,14,15,26-tetrol?

The InChIKey is ICGZOVDOUXSHJR-YEXWNDJGSA-N. The full InChI is InChI=1S/C32H32F3N5O6/c33-16-8-32(4-1-5-39(32)10-16)14-46-31-37-27-19-9-36-26(25(27)35)18-7-17(41)6-15-2-3-21(34)20(24(15)18)12-45-13-22-28(43)29(44)23(42)11-40(22)30(19)38-31/h2-3,6-7,9,16,22-23,28-29,41-44H,1,4-5,8,10-14H2/t16-,22-,23+,28-,29-,32+/m1/s1.

What are the key properties of (13S,14R,15R,16R)-21,29-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-oxa-3,7,9,11-tetrazahexacyclo[18.7.1.12,6.05,10.011,16.024,28]nonacosa-1(28),2,4,6(29),7,9,20,22,24,26-decaene-13,14,15,26-tetrol?

(13S,14R,15R,16R)-21,29-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-oxa-3,7,9,11-tetrazahexacyclo[18.7.1.12,6.05,10.011,16.024,28]nonacosa-1(28),2,4,6(29),7,9,20,22,24,26-decaene-13,14,15,26-tetrol has a molecular weight of 639.63 g/mol, XLogP of 2.59, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,14R,15R,16R)-21,29-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-18-oxa-3,7,9,11-tetrazahexacyclo[18.7.1.12,6.05,10.011,16.024,28]nonacosa-1(28),2,4,6(29),7,9,20,22,24,26-decaene-13,14,15,26-tetrol is sourced from PubChem (CID 171785956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).