(1R,4S,14R,17S,27R,30S)-9,22,35-tris[(4-hydroxyphenyl)methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone

C60H39N3O9 — CID 102185848

IUPAC(1R,4S,14R,17S,27R,30S)-9,22,35-tris[(4-hydroxyphenyl)methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone
SMILESO=C1c2cc3c(cc2C(=O)N1Cc1ccc(O)cc1)[C@@H]1C[C@H]3c2c1c1c(c3c2[C@H]2C[C@@H]3c3cc4c(cc32)C(=O)N(Cc2ccc(O)cc2)C4=O)[C@H]2C[C@@H]1c1cc3c(cc12)C(=O)N(Cc1ccc(O)cc1)C3=O
InChIInChI=1S/C60H39N3O9/c64-28-7-1-25(2-8-28)22-61-55(67)43-13-31-32(14-44(43)56(61)68)38-19-37(31)49-50(38)52-40-21-42(36-18-48-46(16-34(36)40)58(70)63(60(48)72)24-27-5-11-30(66)12-6-27)54(52)53-41-20-39(51(49)53)33-15-45-47(17-35(33)41)59(71)62(57(45)69)23-26-3-9-29(65)10-4-26/h1-18,37-42,64-66H,19-24H2/t37-,38+,39+,40-,41-,42+
InChIKeyZLMDNYRBDMGSIZ-TXUCZILMSA-N
MW945.98 g/mol
LogP9.13
Rot. Bonds6

About (1R,4S,14R,17S,27R,30S)-9,22,35-tris[(4-hydroxyphenyl)methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone

(1R,4S,14R,17S,27R,30S)-9,22,35-tris[(4-hydroxyphenyl)methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone (PubChem CID 102185848) has the molecular formula C60H39N3O9 and a molecular weight of 945.98 g/mol. Its IUPAC name is (1R,4S,14R,17S,27R,30S)-9,22,35-tris[(4-hydroxyphenyl)methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone.

Molecular Properties

Compound Name(1R,4S,14R,17S,27R,30S)-9,22,35-tris[(4-hydroxyphenyl)methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone
PubChem CID102185848
Molecular FormulaC60H39N3O9
Molecular Weight945.98 g/mol
Exact Mass945.27
IUPAC Name(1R,4S,14R,17S,27R,30S)-9,22,35-tris[(4-hydroxyphenyl)methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone
SMILESO=C1c2cc3c(cc2C(=O)N1Cc1ccc(O)cc1)[C@@H]1C[C@H]3c2c1c1c(c3c2[C@H]2C[C@@H]3c3cc4c(cc32)C(=O)N(Cc2ccc(O)cc2)C4=O)[C@H]2C[C@@H]1c1cc3c(cc12)C(=O)N(Cc1ccc(O)cc1)C3=O
InChIInChI=1S/C60H39N3O9/c64-28-7-1-25(2-8-28)22-61-55(67)43-13-31-32(14-44(43)56(61)68)38-19-37(31)49-50(38)52-40-21-42(36-18-48-46(16-34(36)40)58(70)63(60(48)72)24-27-5-11-30(66)12-6-27)54(52)53-41-20-39(51(49)53)33-15-45-47(17-35(33)41)59(71)62(57(45)69)23-26-3-9-29(65)10-4-26/h1-18,37-42,64-66H,19-24H2/t37-,38+,39+,40-,41-,42+
InChIKeyZLMDNYRBDMGSIZ-TXUCZILMSA-N
XLogP9.13
TPSA172.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.98
LogP ≤ 59.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,4S,14R,17S,27R,30S)-9,22,35-tris[(4-hydroxyphenyl)methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,14R,17S,27R,30S)-9,22,35-tris[(4-hydroxyphenyl)methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone?
The IUPAC name of (1R,4S,14R,17S,27R,30S)-9,22,35-tris[(4-hydroxyphenyl)methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone (CID 102185848) is (1R,4S,14R,17S,27R,30S)-9,22,35-tris[(4-hydroxyphenyl)methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone.
What is the SMILES notation for (1R,4S,14R,17S,27R,30S)-9,22,35-tris[(4-hydroxyphenyl)methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone?
The canonical SMILES for (1R,4S,14R,17S,27R,30S)-9,22,35-tris[(4-hydroxyphenyl)methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone is O=C1c2cc3c(cc2C(=O)N1Cc1ccc(O)cc1)[C@@H]1C[C@H]3c2c1c1c(c3c2[C@H]2C[C@@H]3c3cc4c(cc32)C(=O)N(Cc2ccc(O)cc2)C4=O)[C@H]2C[C@@H]1c1cc3c(cc12)C(=O)N(Cc1ccc(O)cc1)C3=O.
What is the InChIKey of (1R,4S,14R,17S,27R,30S)-9,22,35-tris[(4-hydroxyphenyl)methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone?
The InChIKey is ZLMDNYRBDMGSIZ-TXUCZILMSA-N. The full InChI is InChI=1S/C60H39N3O9/c64-28-7-1-25(2-8-28)22-61-55(67)43-13-31-32(14-44(43)56(61)68)38-19-37(31)49-50(38)52-40-21-42(36-18-48-46(16-34(36)40)58(70)63(60(48)72)24-27-5-11-30(66)12-6-27)54(52)53-41-20-39(51(49)53)33-15-45-47(17-35(33)41)59(71)62(57(45)69)23-26-3-9-29(65)10-4-26/h1-18,37-42,64-66H,19-24H2/t37-,38+,39+,40-,41-,42+.
What are the key properties of (1R,4S,14R,17S,27R,30S)-9,22,35-tris[(4-hydroxyphenyl)methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone?
(1R,4S,14R,17S,27R,30S)-9,22,35-tris[(4-hydroxyphenyl)methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone has a molecular weight of 945.98 g/mol, XLogP of 9.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,14R,17S,27R,30S)-9,22,35-tris[(4-hydroxyphenyl)methyl]-9,22,35-triazatridecacyclo[28.9.1.14,14.117,27.02,29.03,15.05,13.07,11.016,28.018,26.020,24.031,39.033,37]dotetraconta-2,5,7(11),12,15,18,20(24),25,28,31,33(37),38-dodecaene-8,10,21,23,34,36-hexone is sourced from PubChem (CID 102185848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).