(1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone

C46H65N7O6S — CID 164610740

IUPAC(1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@H]1NC(=O)[C@H](Cc2c3ccccc3cc3ccccc23)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CSC(N2)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C46H65N7O6S/c1-23(2)19-33-41(55)50-37(25(5)6)44(58)52-38(26(7)8)45(59)53-39(27(9)10)46-49-35(22-60-46)42(56)51-36(24(3)4)43(57)48-34(40(54)47-33)21-32-30-17-13-11-15-28(30)20-29-16-12-14-18-31(29)32/h11-18,20,23-27,33-39,46,49H,19,21-22H2,1-10H3,(H,47,54)(H,48,57)(H,50,55)(H,51,56)(H,52,58)(H,53,59)/t33-,34+,35+,36-,37+,38-,39+,46?/m1/s1
InChIKeyCTXVKUQVIZTGEW-HFNYWRJNSA-N
MW844.14 g/mol
LogP4.16
Rot. Bonds8

About (1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone

(1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone (PubChem CID 164610740) has the molecular formula C46H65N7O6S and a molecular weight of 844.14 g/mol. Its IUPAC name is (1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
PubChem CID164610740
Molecular FormulaC46H65N7O6S
Molecular Weight844.14 g/mol
Exact Mass843.47
IUPAC Name(1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
SMILESCC(C)C[C@H]1NC(=O)[C@H](Cc2c3ccccc3cc3ccccc23)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CSC(N2)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C46H65N7O6S/c1-23(2)19-33-41(55)50-37(25(5)6)44(58)52-38(26(7)8)45(59)53-39(27(9)10)46-49-35(22-60-46)42(56)51-36(24(3)4)43(57)48-34(40(54)47-33)21-32-30-17-13-11-15-28(30)20-29-16-12-14-18-31(29)32/h11-18,20,23-27,33-39,46,49H,19,21-22H2,1-10H3,(H,47,54)(H,48,57)(H,50,55)(H,51,56)(H,52,58)(H,53,59)/t33-,34+,35+,36-,37+,38-,39+,46?/m1/s1
InChIKeyCTXVKUQVIZTGEW-HFNYWRJNSA-N
XLogP4.16
TPSA186.63 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.14
LogP ≤ 54.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?
The IUPAC name of (1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone (CID 164610740) is (1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?
The canonical SMILES for (1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone is CC(C)C[C@H]1NC(=O)[C@H](Cc2c3ccccc3cc3ccccc23)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CSC(N2)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?
The InChIKey is CTXVKUQVIZTGEW-HFNYWRJNSA-N. The full InChI is InChI=1S/C46H65N7O6S/c1-23(2)19-33-41(55)50-37(25(5)6)44(58)52-38(26(7)8)45(59)53-39(27(9)10)46-49-35(22-60-46)42(56)51-36(24(3)4)43(57)48-34(40(54)47-33)21-32-30-17-13-11-15-28(30)20-29-16-12-14-18-31(29)32/h11-18,20,23-27,33-39,46,49H,19,21-22H2,1-10H3,(H,47,54)(H,48,57)(H,50,55)(H,51,56)(H,52,58)(H,53,59)/t33-,34+,35+,36-,37+,38-,39+,46?/m1/s1.
What are the key properties of (1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?
(1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone has a molecular weight of 844.14 g/mol, XLogP of 4.16, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S,10R,13S,16R,19S)-7-(anthracen-9-ylmethyl)-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 164610740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).