(5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone

C33H33N9O9 — CID 101409611

IUPAC(5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone
SMILESO=C1Nc2cccc(n2)C(=O)N2C[C@H](O)C[C@H]2C(=O)Nc2cccc(n2)C(=O)N2C[C@H](O)C[C@H]2C(=O)Nc2cccc(n2)C(=O)N2C[C@H](O)C[C@@H]12
InChIInChI=1S/C33H33N9O9/c43-16-11-23-29(47)38-26-8-3-6-21(36-26)33(51)42-15-18(45)12-24(42)30(48)39-27-9-2-5-20(35-27)32(50)41-14-17(44)10-22(41)28(46)37-25-7-1-4-19(34-25)31(49)40(23)13-16/h1-9,16-18,22-24,43-45H,10-15H2,(H,34,37,46)(H,36,38,47)(H,35,39,48)/t16-,17-,18-,22+,23+,24+/m1/s1
InChIKeyDPLPBQHOFVSETQ-OMBYLKBJSA-N
MW699.68 g/mol
LogP-1.17
Rot. Bonds

About (5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone

(5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone (PubChem CID 101409611) has the molecular formula C33H33N9O9 and a molecular weight of 699.68 g/mol. Its IUPAC name is (5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone.

Molecular Properties

Compound Name(5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone
PubChem CID101409611
Molecular FormulaC33H33N9O9
Molecular Weight699.68 g/mol
Exact Mass699.24
IUPAC Name(5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone
SMILESO=C1Nc2cccc(n2)C(=O)N2C[C@H](O)C[C@H]2C(=O)Nc2cccc(n2)C(=O)N2C[C@H](O)C[C@H]2C(=O)Nc2cccc(n2)C(=O)N2C[C@H](O)C[C@@H]12
InChIInChI=1S/C33H33N9O9/c43-16-11-23-29(47)38-26-8-3-6-21(36-26)33(51)42-15-18(45)12-24(42)30(48)39-27-9-2-5-20(35-27)32(50)41-14-17(44)10-22(41)28(46)37-25-7-1-4-19(34-25)31(49)40(23)13-16/h1-9,16-18,22-24,43-45H,10-15H2,(H,34,37,46)(H,36,38,47)(H,35,39,48)/t16-,17-,18-,22+,23+,24+/m1/s1
InChIKeyDPLPBQHOFVSETQ-OMBYLKBJSA-N
XLogP-1.17
TPSA247.59 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.68
LogP ≤ 5-1.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone?
The IUPAC name of (5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone (CID 101409611) is (5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone.
What is the SMILES notation for (5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone?
The canonical SMILES for (5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone is O=C1Nc2cccc(n2)C(=O)N2C[C@H](O)C[C@H]2C(=O)Nc2cccc(n2)C(=O)N2C[C@H](O)C[C@H]2C(=O)Nc2cccc(n2)C(=O)N2C[C@H](O)C[C@@H]12.
What is the InChIKey of (5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone?
The InChIKey is DPLPBQHOFVSETQ-OMBYLKBJSA-N. The full InChI is InChI=1S/C33H33N9O9/c43-16-11-23-29(47)38-26-8-3-6-21(36-26)33(51)42-15-18(45)12-24(42)30(48)39-27-9-2-5-20(35-27)32(50)41-14-17(44)10-22(41)28(46)37-25-7-1-4-19(34-25)31(49)40(23)13-16/h1-9,16-18,22-24,43-45H,10-15H2,(H,34,37,46)(H,36,38,47)(H,35,39,48)/t16-,17-,18-,22+,23+,24+/m1/s1.
What are the key properties of (5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone?
(5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone has a molecular weight of 699.68 g/mol, XLogP of -1.17, 0 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,18R,20S,31R,33S)-5,18,31-trihydroxy-3,9,16,22,29,35,40,41,42-nonazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-2,8,15,21,28,34-hexone is sourced from PubChem (CID 101409611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).