(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol

C33H27F5N2O3 — CID 15967564

About (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol

(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol (PubChem CID 15967564) has the molecular formula C33H27F5N2O3 and a molecular weight of 594.58 g/mol. Its IUPAC name is (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol.

Molecular Properties

• Compound Name: (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
• PubChem CID: 15967564
• Molecular Formula: C33H27F5N2O3
• Molecular Weight: 594.58 g/mol
• Exact Mass: 594.19
• IUPAC Name: (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
• SMILES: Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4c(F)c(F)c(F)c(F)c4F)C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C33H27F5N2O3/c34-24-19(25(35)27(37)28(38)26(24)36)14-40-20-4-2-1-3-17(20)18-12-33(42)22-11-16-7-8-21(41)30-23(16)32(33,31(43-30)29(18)40)9-10-39(22)13-15-5-6-15/h1-4,7-8,15,22,31,41-42H,5-6,9-14H2/t22-,31-,32-,33+/m0/s1
• InChIKey: JEGXPGGCWMRZSY-SYFVRQKPSA-N
• XLogP: 5.79
• TPSA: 57.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.58
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol?

The IUPAC name of (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol (CID 15967564) is (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol.

What is the SMILES notation for (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol?

The canonical SMILES for (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol is Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4c(F)c(F)c(F)c(F)c4F)C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314.

What is the InChIKey of (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol?

The InChIKey is JEGXPGGCWMRZSY-SYFVRQKPSA-N. The full InChI is InChI=1S/C33H27F5N2O3/c34-24-19(25(35)27(37)28(38)26(24)36)14-40-20-4-2-1-3-17(20)18-12-33(42)22-11-16-7-8-21(41)30-23(16)32(33,31(43-30)29(18)40)9-10-39(22)13-15-5-6-15/h1-4,7-8,15,22,31,41-42H,5-6,9-14H2/t22-,31-,32-,33+/m0/s1.

What are the key properties of (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol?

(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol has a molecular weight of 594.58 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol is sourced from PubChem (CID 15967564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).