(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-6-but-3-enyl-32,58-bis(prop-2-enoxy)-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaene-3,9,15,21,29,35,41,47,55,61,67,73-dodecone

C71H96N20O14 — CID 152982616

About (6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-6-but-3-enyl-32,58-bis(prop-2-enoxy)-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaene-3,9,15,21,29,35,41,47,55,61,67,73-dodecone

(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-6-but-3-enyl-32,58-bis(prop-2-enoxy)-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaene-3,9,15,21,29,35,41,47,55,61,67,73-dodecone (PubChem CID 152982616) has the molecular formula C71H96N20O14 and a molecular weight of 1453.67 g/mol. Its IUPAC name is (6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-6-but-3-enyl-32,58-bis(prop-2-enoxy)-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaene-3,9,15,21,29,35,41,47,55,61,67,73-dodecone.

Molecular Properties

• Compound Name: (6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-6-but-3-enyl-32,58-bis(prop-2-enoxy)-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaene-3,9,15,21,29,35,41,47,55,61,67,73-dodecone
• PubChem CID: 152982616
• Molecular Formula: C71H96N20O14
• Molecular Weight: 1453.67 g/mol
• Exact Mass: 1452.74
• IUPAC Name: (6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-6-but-3-enyl-32,58-bis(prop-2-enoxy)-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaene-3,9,15,21,29,35,41,47,55,61,67,73-dodecone
• SMILES: C=CCC[C@@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)NCc3cn(nn3)CC(=O)N3C[C@H](OCC=C)C[C@H]3C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)NCc3cn(nn3)CC(=O)N3C[C@H](OCC=C)C[C@H]3C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)CCc3cn(nn3)CC(=O)N2C1
• InChI: InChI=1S/C71H96N20O14/c1-4-7-14-45-31-57-69(101)86-26-12-19-55(86)67(99)84-24-9-16-52(84)64(96)72-34-47-39-82(79-75-47)44-63(95)91-41-50(105-30-6-3)33-59(91)71(103)88-28-13-20-56(88)68(100)85-25-10-17-53(85)65(97)73-35-48-38-81(78-76-48)43-62(94)90-40-49(104-29-5-2)32-58(90)70(102)87-27-11-18-54(87)66(98)83-23-8-15-51(83)60(92)22-21-46-37-80(77-74-46)42-61(93)89(57)36-45/h4-6,37-39,45,49-59H,1-3,7-36,40-44H2,(H,72,96)(H,73,97)/t45-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59+/m1/s1
• InChIKey: UURIZDFDDANABX-NMWUJVEVSA-N
• XLogP: -0.92
• TPSA: 368.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1453.67
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-6-but-3-enyl-32,58-bis(prop-2-enoxy)-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaene-3,9,15,21,29,35,41,47,55,61,67,73-dodecone?

The IUPAC name of (6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-6-but-3-enyl-32,58-bis(prop-2-enoxy)-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaene-3,9,15,21,29,35,41,47,55,61,67,73-dodecone (CID 152982616) is (6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-6-but-3-enyl-32,58-bis(prop-2-enoxy)-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaene-3,9,15,21,29,35,41,47,55,61,67,73-dodecone.

What is the SMILES notation for (6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-6-but-3-enyl-32,58-bis(prop-2-enoxy)-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaene-3,9,15,21,29,35,41,47,55,61,67,73-dodecone?

The canonical SMILES for (6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-6-but-3-enyl-32,58-bis(prop-2-enoxy)-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaene-3,9,15,21,29,35,41,47,55,61,67,73-dodecone is C=CCC[C@@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)NCc3cn(nn3)CC(=O)N3C[C@H](OCC=C)C[C@H]3C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)NCc3cn(nn3)CC(=O)N3C[C@H](OCC=C)C[C@H]3C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)CCc3cn(nn3)CC(=O)N2C1.

What is the InChIKey of (6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-6-but-3-enyl-32,58-bis(prop-2-enoxy)-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaene-3,9,15,21,29,35,41,47,55,61,67,73-dodecone?

The InChIKey is UURIZDFDDANABX-NMWUJVEVSA-N. The full InChI is InChI=1S/C71H96N20O14/c1-4-7-14-45-31-57-69(101)86-26-12-19-55(86)67(99)84-24-9-16-52(84)64(96)72-34-47-39-82(79-75-47)44-63(95)91-41-50(105-30-6-3)33-59(91)71(103)88-28-13-20-56(88)68(100)85-25-10-17-53(85)65(97)73-35-48-38-81(78-76-48)43-62(94)90-40-49(104-29-5-2)32-58(90)70(102)87-27-11-18-54(87)66(98)83-23-8-15-51(83)60(92)22-21-46-37-80(77-74-46)42-61(93)89(57)36-45/h4-6,37-39,45,49-59H,1-3,7-36,40-44H2,(H,72,96)(H,73,97)/t45-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59+/m1/s1.

What are the key properties of (6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-6-but-3-enyl-32,58-bis(prop-2-enoxy)-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaene-3,9,15,21,29,35,41,47,55,61,67,73-dodecone?

(6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-6-but-3-enyl-32,58-bis(prop-2-enoxy)-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaene-3,9,15,21,29,35,41,47,55,61,67,73-dodecone has a molecular weight of 1453.67 g/mol, XLogP of -0.92, 9 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8S,14S,20S,32R,34S,40S,46S,58R,60S,66S,72S)-6-but-3-enyl-32,58-bis(prop-2-enoxy)-1,4,10,16,22,25,26,27,30,36,42,48,51,52,53,56,62,68,77,78-icosazatridecacyclo[74.2.1.124,27.150,53.04,8.010,14.016,20.030,34.036,40.042,46.056,60.062,66.068,72]henoctaconta-24(81),25,50(80),51,76(79),77-hexaene-3,9,15,21,29,35,41,47,55,61,67,73-dodecone is sourced from PubChem (CID 152982616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).