17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione

C63H76N4O7 — CID 163133119

IUPAC17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione
SMILESCCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2)NC2=CC(=CCN2)C(CCCO)C2CC3C#CC(c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)CC(=O)C3CC1C2
InChIInChI=1S/C63H76N4O7/c1-4-9-56-48-27-47(26-43-17-20-55(42-10-6-5-7-11-42)57-35-61(73)62(74-3)31-44(57)16-19-52(69)34-60(72)58(43)30-48)54(12-8-23-68)45-21-22-65-63(32-45)67-50-18-15-41-14-13-40(24-46(41)28-50)25-53(70)38-64-36-39(2)49-29-51(66-37-49)33-59(56)71/h5-7,10-11,13-15,18,21,24,28-29,31-32,35,37,39,43,47-48,53-56,58-59,64-68,70-71,73H,4,8-9,12,16,19,22-23,25-27,30,33-34,36,38H2,1-3H3
InChIKeyGXMNLZFLIYFUAM-UHFFFAOYSA-N
MW1001.32 g/mol
LogP9.64
Rot. Bonds7

About 17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione

17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione (PubChem CID 163133119) has the molecular formula C63H76N4O7 and a molecular weight of 1001.32 g/mol. Its IUPAC name is 17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione.

Molecular Properties

Compound Name17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione
PubChem CID163133119
Molecular FormulaC63H76N4O7
Molecular Weight1001.32 g/mol
Exact Mass1000.57
IUPAC Name17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione
SMILESCCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2)NC2=CC(=CCN2)C(CCCO)C2CC3C#CC(c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)CC(=O)C3CC1C2
InChIInChI=1S/C63H76N4O7/c1-4-9-56-48-27-47(26-43-17-20-55(42-10-6-5-7-11-42)57-35-61(73)62(74-3)31-44(57)16-19-52(69)34-60(72)58(43)30-48)54(12-8-23-68)45-21-22-65-63(32-45)67-50-18-15-41-14-13-40(24-46(41)28-50)25-53(70)38-64-36-39(2)49-29-51(66-37-49)33-59(56)71/h5-7,10-11,13-15,18,21,24,28-29,31-32,35,37,39,43,47-48,53-56,58-59,64-68,70-71,73H,4,8-9,12,16,19,22-23,25-27,30,33-34,36,38H2,1-3H3
InChIKeyGXMNLZFLIYFUAM-UHFFFAOYSA-N
XLogP9.64
TPSA176.17 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.32
LogP ≤ 59.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione?
The IUPAC name of 17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione (CID 163133119) is 17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione.
What is the SMILES notation for 17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione?
The canonical SMILES for 17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione is CCCC1C(O)Cc2cc(c[nH]2)C(C)CNCC(O)Cc2ccc3ccc(cc3c2)NC2=CC(=CCN2)C(CCCO)C2CC3C#CC(c4ccccc4)c4cc(O)c(OC)cc4CCC(=O)CC(=O)C3CC1C2.
What is the InChIKey of 17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione?
The InChIKey is GXMNLZFLIYFUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H76N4O7/c1-4-9-56-48-27-47(26-43-17-20-55(42-10-6-5-7-11-42)57-35-61(73)62(74-3)31-44(57)16-19-52(69)34-60(72)58(43)30-48)54(12-8-23-68)45-21-22-65-63(32-45)67-50-18-15-41-14-13-40(24-46(41)28-50)25-53(70)38-64-36-39(2)49-29-51(66-37-49)33-59(56)71/h5-7,10-11,13-15,18,21,24,28-29,31-32,35,37,39,43,47-48,53-56,58-59,64-68,70-71,73H,4,8-9,12,16,19,22-23,25-27,30,33-34,36,38H2,1-3H3.
What are the key properties of 17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione?
17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione has a molecular weight of 1001.32 g/mol, XLogP of 9.64, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17,30,40-trihydroxy-8-(3-hydroxypropyl)-18-methoxy-36-methyl-14-phenyl-29-propyl-2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-23,25-dione is sourced from PubChem (CID 163133119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).