hexakis(carbon dioxide);(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one;(1S,16S,18R,20S)-20-ethyl-15-iodo-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-[2-(4-methoxyphenyl)ethynyl]-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(15S,19S)-15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-[(E)-2-phenylethenyl]-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-(2-phenylethynyl)-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene

C177H177IN14O20 — CID 157338829

About hexakis(carbon dioxide);(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one;(1S,16S,18R,20S)-20-ethyl-15-iodo-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-[2-(4-methoxyphenyl)ethynyl]-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(15S,19S)-15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-[(E)-2-phenylethenyl]-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-(2-phenylethynyl)-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene

hexakis(carbon dioxide);(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one;(1S,16S,18R,20S)-20-ethyl-15-iodo-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-[2-(4-methoxyphenyl)ethynyl]-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(15S,19S)-15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-[(E)-2-phenylethenyl]-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-(2-phenylethynyl)-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene (PubChem CID 157338829) has the molecular formula C177H177IN14O20 and a molecular weight of 2947.34 g/mol. Its IUPAC name is hexakis(carbon dioxide);(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one;(1S,16S,18R,20S)-20-ethyl-15-iodo-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-[2-(4-methoxyphenyl)ethynyl]-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(15S,19S)-15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-[(E)-2-phenylethenyl]-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-(2-phenylethynyl)-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene.

Molecular Properties

• Compound Name: hexakis(carbon dioxide);(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one;(1S,16S,18R,20S)-20-ethyl-15-iodo-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-[2-(4-methoxyphenyl)ethynyl]-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(15S,19S)-15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-[(E)-2-phenylethenyl]-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-(2-phenylethynyl)-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene
• PubChem CID: 157338829
• Molecular Formula: C177H177IN14O20
• Molecular Weight: 2947.34 g/mol
• Exact Mass: 2945.23
• IUPAC Name: hexakis(carbon dioxide);(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one;(1S,16S,18R,20S)-20-ethyl-15-iodo-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-[2-(4-methoxyphenyl)ethynyl]-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(15S,19S)-15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-[(E)-2-phenylethenyl]-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-(2-phenylethynyl)-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene
• SMILES: CC[C@@]12C=C(C)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.CC[C@@]12C[C@@]3(C)O[C@@H]1C(/C=C/c1ccccc1)=CN1CCc4c(n3c3ccccc43)[C@@H]12.CC[C@@]12C[C@@]3(C)O[C@@H]1C(C#Cc1ccc(OC)cc1)=CN1CCc4c(n3c3ccccc43)[C@@H]12.CC[C@@]12C[C@@]3(C)O[C@@H]1C(C#Cc1ccccc1)=CN1CCc4c(n3c3ccccc43)[C@@H]12.CC[C@@]12C[C@@]3(C)O[C@@H]1C(I)=CN1CCc4c(n3c3ccccc43)[C@@H]12.CC[C@@]12C[C@@]3(C)O[C@@H]1C(c1cccc(OC)c1)=CN1CCc4c(n3c3ccccc43)[C@@H]12.CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C29H28N2O2.C28H28N2O.C28H26N2O.C27H28N2O2.C20H21IN2O.C20H24N2.C19H22N2O.6CO2/c1-4-29-18-28(2)31-24-8-6-5-7-22(24)23-15-16-30(26(29)25(23)31)17-20(27(29)33-28)12-9-19-10-13-21(32-3)14-11-19;2*1-3-28-18-27(2)30-23-12-8-7-11-21(23)22-15-16-29(25(28)24(22)30)17-20(26(28)31-27)14-13-19-9-5-4-6-10-19;1-4-27-16-26(2)29-22-11-6-5-10-19(22)20-12-13-28(24(27)23(20)29)15-21(25(27)31-26)17-8-7-9-18(14-17)30-3;1-3-20-11-19(2)23-15-7-5-4-6-12(15)13-8-9-22(17(20)16(13)23)10-14(21)18(20)24-19;1-3-20-10-6-11-21-12-9-16-15-7-4-5-8-17(15)22(14(2)13-20)18(16)19(20)21;1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20;6*2-1-3/h5-8,10-11,13-14,17,26-27H,4,15-16,18H2,1-3H3;4-14,17,25-26H,3,15-16,18H2,1-2H3;4-12,17,25-26H,3,15-16,18H2,1-2H3;5-11,14-15,24-25H,4,12-13,16H2,1-3H3;4-7,10,17-18H,3,8-9,11H2,1-2H3;4-5,7-8,13,19H,3,6,9-12H2,1-2H3;3-4,6-7,18H,2,5,8-12H2,1H3;;;;;;/b;14-13+;;;;;;;;;;;/t26-,27-,28-,29+;2*25-,26-,27-,28+;24-,25-,26-,27+;17-,18-,19-,20+;19-,20+;18-,19+;;;;;;/m1111111....../s1
• InChIKey: BGDTWKPQJCXXPV-MFLLUMSESA-N
• XLogP: 31.81
• TPSA: 343.71 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 12
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2947.34
LogP ≤ 5	31.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexakis(carbon dioxide);(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one;(1S,16S,18R,20S)-20-ethyl-15-iodo-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-[2-(4-methoxyphenyl)ethynyl]-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(15S,19S)-15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-[(E)-2-phenylethenyl]-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-(2-phenylethynyl)-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene?

The IUPAC name of hexakis(carbon dioxide);(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one;(1S,16S,18R,20S)-20-ethyl-15-iodo-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-[2-(4-methoxyphenyl)ethynyl]-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(15S,19S)-15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-[(E)-2-phenylethenyl]-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-(2-phenylethynyl)-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene (CID 157338829) is hexakis(carbon dioxide);(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one;(1S,16S,18R,20S)-20-ethyl-15-iodo-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-[2-(4-methoxyphenyl)ethynyl]-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(15S,19S)-15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-[(E)-2-phenylethenyl]-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-(2-phenylethynyl)-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene.

What is the SMILES notation for hexakis(carbon dioxide);(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one;(1S,16S,18R,20S)-20-ethyl-15-iodo-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-[2-(4-methoxyphenyl)ethynyl]-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(15S,19S)-15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-[(E)-2-phenylethenyl]-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-(2-phenylethynyl)-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene?

The canonical SMILES for hexakis(carbon dioxide);(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one;(1S,16S,18R,20S)-20-ethyl-15-iodo-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-[2-(4-methoxyphenyl)ethynyl]-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(15S,19S)-15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-[(E)-2-phenylethenyl]-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-(2-phenylethynyl)-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene is CC[C@@]12C=C(C)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.CC[C@@]12C[C@@]3(C)O[C@@H]1C(/C=C/c1ccccc1)=CN1CCc4c(n3c3ccccc43)[C@@H]12.CC[C@@]12C[C@@]3(C)O[C@@H]1C(C#Cc1ccc(OC)cc1)=CN1CCc4c(n3c3ccccc43)[C@@H]12.CC[C@@]12C[C@@]3(C)O[C@@H]1C(C#Cc1ccccc1)=CN1CCc4c(n3c3ccccc43)[C@@H]12.CC[C@@]12C[C@@]3(C)O[C@@H]1C(I)=CN1CCc4c(n3c3ccccc43)[C@@H]12.CC[C@@]12C[C@@]3(C)O[C@@H]1C(c1cccc(OC)c1)=CN1CCc4c(n3c3ccccc43)[C@@H]12.CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of hexakis(carbon dioxide);(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one;(1S,16S,18R,20S)-20-ethyl-15-iodo-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-[2-(4-methoxyphenyl)ethynyl]-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(15S,19S)-15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-[(E)-2-phenylethenyl]-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-(2-phenylethynyl)-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene?

The InChIKey is BGDTWKPQJCXXPV-MFLLUMSESA-N. The full InChI is InChI=1S/C29H28N2O2.C28H28N2O.C28H26N2O.C27H28N2O2.C20H21IN2O.C20H24N2.C19H22N2O.6CO2/c1-4-29-18-28(2)31-24-8-6-5-7-22(24)23-15-16-30(26(29)25(23)31)17-20(27(29)33-28)12-9-19-10-13-21(32-3)14-11-19;2*1-3-28-18-27(2)30-23-12-8-7-11-21(23)22-15-16-29(25(28)24(22)30)17-20(26(28)31-27)14-13-19-9-5-4-6-10-19;1-4-27-16-26(2)29-22-11-6-5-10-19(22)20-12-13-28(24(27)23(20)29)15-21(25(27)31-26)17-8-7-9-18(14-17)30-3;1-3-20-11-19(2)23-15-7-5-4-6-12(15)13-8-9-22(17(20)16(13)23)10-14(21)18(20)24-19;1-3-20-10-6-11-21-12-9-16-15-7-4-5-8-17(15)22(14(2)13-20)18(16)19(20)21;1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20;6*2-1-3/h5-8,10-11,13-14,17,26-27H,4,15-16,18H2,1-3H3;4-14,17,25-26H,3,15-16,18H2,1-2H3;4-12,17,25-26H,3,15-16,18H2,1-2H3;5-11,14-15,24-25H,4,12-13,16H2,1-3H3;4-7,10,17-18H,3,8-9,11H2,1-2H3;4-5,7-8,13,19H,3,6,9-12H2,1-2H3;3-4,6-7,18H,2,5,8-12H2,1H3;;;;;;/b;14-13+;;;;;;;;;;;/t26-,27-,28-,29+;2*25-,26-,27-,28+;24-,25-,26-,27+;17-,18-,19-,20+;19-,20+;18-,19+;;;;;;/m1111111....../s1.

What are the key properties of hexakis(carbon dioxide);(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one;(1S,16S,18R,20S)-20-ethyl-15-iodo-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-[2-(4-methoxyphenyl)ethynyl]-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(15S,19S)-15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-[(E)-2-phenylethenyl]-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-(2-phenylethynyl)-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene?

hexakis(carbon dioxide);(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one;(1S,16S,18R,20S)-20-ethyl-15-iodo-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-[2-(4-methoxyphenyl)ethynyl]-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(15S,19S)-15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-[(E)-2-phenylethenyl]-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-(2-phenylethynyl)-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene has a molecular weight of 2947.34 g/mol, XLogP of 31.81, 12 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(carbon dioxide);(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one;(1S,16S,18R,20S)-20-ethyl-15-iodo-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-[2-(4-methoxyphenyl)ethynyl]-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-15-(3-methoxyphenyl)-18-methyl-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(15S,19S)-15-ethyl-17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-[(E)-2-phenylethenyl]-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene;(1S,16S,18R,20S)-20-ethyl-18-methyl-15-(2-phenylethynyl)-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4,6,8,14-pentaene is sourced from PubChem (CID 157338829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).