(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tri(propan-2-yl)-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone

C37H51N7O6S — CID 122189796

IUPAC(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tri(propan-2-yl)-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
SMILESCC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C37H51N7O6S/c1-20(2)28-34(48)38-24(18-23-12-8-7-9-13-23)36(49)43-16-10-14-26(43)33(47)42-30(22(5)6)37(50)44-17-11-15-27(44)32(46)41-29(21(3)4)35-39-25(19-51-35)31(45)40-28/h7-9,12-13,19-22,24,26-30H,10-11,14-18H2,1-6H3,(H,38,48)(H,40,45)(H,41,46)(H,42,47)/t24-,26-,27-,28-,29-,30-/m0/s1
InChIKeyZJZYPFMFNGDOEQ-POPCVQDUSA-N
MW721.93 g/mol
LogP2.57
Rot. Bonds5

About (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tri(propan-2-yl)-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone

(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tri(propan-2-yl)-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone (PubChem CID 122189796) has the molecular formula C37H51N7O6S and a molecular weight of 721.93 g/mol. Its IUPAC name is (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tri(propan-2-yl)-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone.

Molecular Properties

Compound Name(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tri(propan-2-yl)-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
PubChem CID122189796
Molecular FormulaC37H51N7O6S
Molecular Weight721.93 g/mol
Exact Mass721.36
IUPAC Name(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tri(propan-2-yl)-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
SMILESCC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C37H51N7O6S/c1-20(2)28-34(48)38-24(18-23-12-8-7-9-13-23)36(49)43-16-10-14-26(43)33(47)42-30(22(5)6)37(50)44-17-11-15-27(44)32(46)41-29(21(3)4)35-39-25(19-51-35)31(45)40-28/h7-9,12-13,19-22,24,26-30H,10-11,14-18H2,1-6H3,(H,38,48)(H,40,45)(H,41,46)(H,42,47)/t24-,26-,27-,28-,29-,30-/m0/s1
InChIKeyZJZYPFMFNGDOEQ-POPCVQDUSA-N
XLogP2.57
TPSA169.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.93
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tri(propan-2-yl)-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tri(propan-2-yl)-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone?
The IUPAC name of (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tri(propan-2-yl)-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone (CID 122189796) is (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tri(propan-2-yl)-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone.
What is the SMILES notation for (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tri(propan-2-yl)-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone?
The canonical SMILES for (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tri(propan-2-yl)-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone is CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tri(propan-2-yl)-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone?
The InChIKey is ZJZYPFMFNGDOEQ-POPCVQDUSA-N. The full InChI is InChI=1S/C37H51N7O6S/c1-20(2)28-34(48)38-24(18-23-12-8-7-9-13-23)36(49)43-16-10-14-26(43)33(47)42-30(22(5)6)37(50)44-17-11-15-27(44)32(46)41-29(21(3)4)35-39-25(19-51-35)31(45)40-28/h7-9,12-13,19-22,24,26-30H,10-11,14-18H2,1-6H3,(H,38,48)(H,40,45)(H,41,46)(H,42,47)/t24-,26-,27-,28-,29-,30-/m0/s1.
What are the key properties of (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tri(propan-2-yl)-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone?
(2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tri(propan-2-yl)-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone has a molecular weight of 721.93 g/mol, XLogP of 2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,11S,14S,20S,23S)-20-benzyl-2,11,23-tri(propan-2-yl)-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone is sourced from PubChem (CID 122189796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).